2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide

C17H19N3O2S — CID 70718250

IUPAC2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C17H19N3O2S/c21-16-13(8-4-5-9-18-16)20-17(22)14-11-23-15(19-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,18,21)(H,20,22)
InChIKeyIIHOVIPHZNMHQY-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.13
Rot. Bonds4

About 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide

2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70718250) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID70718250
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C17H19N3O2S/c21-16-13(8-4-5-9-18-16)20-17(22)14-11-23-15(19-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,18,21)(H,20,22)
InChIKeyIIHOVIPHZNMHQY-UHFFFAOYSA-N
XLogP2.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-2-oxoazepan-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 97152900
2-benzyl-N-(2-oxooxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 45224514
2-(4-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide
CID 51943430
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119609820
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230199
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119455960
N-(2-oxoazepan-3-yl)-3-phenylthiophene-2-carboxamide
CID 51089156
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
N-[(3R)-2-oxoazepan-3-yl]-2,4-diphenyl-1,3-thiazole-5-carboxamide
CID 94130735
2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 43704102
(2S)-2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 61180000
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 3559705

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide (CID 70718250) is 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide is O=C(NC1CCCCNC1=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is IIHOVIPHZNMHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16-13(8-4-5-9-18-16)20-17(22)14-11-23-15(19-14)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,18,21)(H,20,22).
What are the key properties of 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70718250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).