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

C17H18N4O2S2 — CID 55788445

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
SMILESCc1nc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)sc1SCC#N
InChIInChI=1S/C17H18N4O2S2/c1-10(2)14(22)20-13-6-4-12(5-7-13)15(23)21-17-19-11(3)16(25-17)24-9-8-18/h4-7,10H,9H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyZPLHMLNOWQGTMI-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.91
Rot. Bonds6

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

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide (PubChem CID 55788445) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
PubChem CID55788445
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
SMILESCc1nc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)sc1SCC#N
InChIInChI=1S/C17H18N4O2S2/c1-10(2)14(22)20-13-6-4-12(5-7-13)15(23)21-17-19-11(3)16(25-17)24-9-8-18/h4-7,10H,9H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyZPLHMLNOWQGTMI-UHFFFAOYSA-N
XLogP3.91
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55785434
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
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]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 55847513
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
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-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55788251
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150
2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55787970
5-chloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 47047713

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide (CID 55788445) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide is Cc1nc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide?
The InChIKey is ZPLHMLNOWQGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-10(2)14(22)20-13-6-4-12(5-7-13)15(23)21-17-19-11(3)16(25-17)24-9-8-18/h4-7,10H,9H2,1-3H3,(H,20,22)(H,19,21,23).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide has a molecular weight of 374.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 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]-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 55788445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).