CAS No.: 72926-24-0 — N-(4-acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (K858)

1. Primary Information

English name:	N-(4-acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide
CAS No.:	72926-24-0
Molecular formula:	C₁₃H₁₅N₃O₂S
Molecular weight:	277.34 g/mol
SMILES:	CC(=O)NC1=NN(C(S1)(C)C2=CC=CC=C2)C(=O)C
Structural class:
Other identifiers:	K 858 K-858 K858 cpd

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	98%	230	RT，避光	in stock	-
Kehua Intelligence	5mg	98%	307	RT，避光	in stock	-
Kehua Intelligence	10mg	98%	441	RT，避光	in stock	-
Kehua Intelligence	25mg	98%	1024	RT，避光	in stock	-
Kehua Intelligence	50mg	98%	1600	RT，避光	in stock	-
Kehua Intelligence	100mg	98%	2624	RT，避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 35 0 1 0 0 0 0 0999 V2000 0.5069 -1.3542 -1.3440 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 2.6851 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 0.3834 0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.9974 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.6023 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 -1.1933 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 0.0751 -1.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8568 -0.4279 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 0.7340 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -0.5463 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -0.2732 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -1.0393 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.2242 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 -0.7318 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -1.4980 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 2.9991 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 -1.3443 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.6868 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.6053 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.0466 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 1.6163 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 1.0865 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 0.1962 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.1628 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -0.6122 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 -1.9729 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -2.0944 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 2.4165 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 3.9328 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 3.2430 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -1.7009 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 -1.2464 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.6246 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.6170 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

4.2 InChI

InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)