N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide

C17H13N3OS3 — CID 60517848

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
SMILESCc1nc(NC(=O)c2sccc2-c2ccccc2)sc1SCC#N
InChIInChI=1S/C17H13N3OS3/c1-11-16(23-10-8-18)24-17(19-11)20-15(21)14-13(7-9-22-14)12-5-3-2-4-6-12/h2-7,9H,10H2,1H3,(H,19,20,21)
InChIKeyXMRRAGGMLNLWQR-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.05
Rot. Bonds5

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide (PubChem CID 60517848) has the molecular formula C17H13N3OS3 and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
PubChem CID60517848
Molecular FormulaC17H13N3OS3
Molecular Weight371.51 g/mol
Exact Mass371.02
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
SMILESCc1nc(NC(=O)c2sccc2-c2ccccc2)sc1SCC#N
InChIInChI=1S/C17H13N3OS3/c1-11-16(23-10-8-18)24-17(19-11)20-15(21)14-13(7-9-22-14)12-5-3-2-4-6-12/h2-7,9H,10H2,1H3,(H,19,20,21)
InChIKeyXMRRAGGMLNLWQR-UHFFFAOYSA-N
XLogP5.05
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55787970
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55788254
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55788445
1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112834178
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 55785400
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]-2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzamide
CID 55846489
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55788251
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide (CID 60517848) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide is Cc1nc(NC(=O)c2sccc2-c2ccccc2)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide?
The InChIKey is XMRRAGGMLNLWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS3/c1-11-16(23-10-8-18)24-17(19-11)20-15(21)14-13(7-9-22-14)12-5-3-2-4-6-12/h2-7,9H,10H2,1H3,(H,19,20,21).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide is sourced from PubChem (CID 60517848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).