N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide

C13H14N4O3S4 — CID 55785400

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
SMILESCc1nc(NC(=O)CN(C)S(=O)(=O)c2cccs2)sc1SCC#N
InChIInChI=1S/C13H14N4O3S4/c1-9-12(22-7-5-14)23-13(15-9)16-10(18)8-17(2)24(19,20)11-4-3-6-21-11/h3-4,6H,7-8H2,1-2H3,(H,15,16,18)
InChIKeyXNBQJJWSZBRKKC-UHFFFAOYSA-N
MW402.55 g/mol
LogP2.39
Rot. Bonds7

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide (PubChem CID 55785400) has the molecular formula C13H14N4O3S4 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
PubChem CID55785400
Molecular FormulaC13H14N4O3S4
Molecular Weight402.55 g/mol
Exact Mass401.99
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
SMILESCc1nc(NC(=O)CN(C)S(=O)(=O)c2cccs2)sc1SCC#N
InChIInChI=1S/C13H14N4O3S4/c1-9-12(22-7-5-14)23-13(15-9)16-10(18)8-17(2)24(19,20)11-4-3-6-21-11/h3-4,6H,7-8H2,1-2H3,(H,15,16,18)
InChIKeyXNBQJJWSZBRKKC-UHFFFAOYSA-N
XLogP2.39
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55846875
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
N-(2-methylphenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 4117119
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 16559289
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30865647
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 115594805
N-(4-tert-butylphenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 7685406
N-tert-butyl-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 4190570
N-(2,5-dichlorophenyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 30268370
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 31527622
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 30183569
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide (CID 55785400) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide is Cc1nc(NC(=O)CN(C)S(=O)(=O)c2cccs2)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide?
The InChIKey is XNBQJJWSZBRKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S4/c1-9-12(22-7-5-14)23-13(15-9)16-10(18)8-17(2)24(19,20)11-4-3-6-21-11/h3-4,6H,7-8H2,1-2H3,(H,15,16,18).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide has a molecular weight of 402.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide is sourced from PubChem (CID 55785400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).