N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide

C17H21N3OS — CID 71881060

IUPACN-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2ccccc2N2CCCCCC2)s1
InChIInChI=1S/C17H21N3OS/c1-13-18-12-16(22-13)17(21)19-14-8-4-5-9-15(14)20-10-6-2-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,21)
InChIKeyBQLZXDRJWSNEBS-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.08
Rot. Bonds3

About N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 71881060) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID71881060
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2ccccc2N2CCCCCC2)s1
InChIInChI=1S/C17H21N3OS/c1-13-18-12-16(22-13)17(21)19-14-8-4-5-9-15(14)20-10-6-2-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,21)
InChIKeyBQLZXDRJWSNEBS-UHFFFAOYSA-N
XLogP4.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 11255926
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CID 37172802
2-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110856576
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
5-[(2-pyrrolidin-1-ylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684789
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-propyl-1,3-thiazole-5-carboxamide
CID 111462834
3-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 35728610
N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 62046501
N-(2-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110864602
3,5-dimethyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 7492197
N-[2-(azepan-1-yl)phenyl]pyridine-3-carboxamide
CID 38282179
N-[2-(ethylaminomethyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103805568

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 71881060) is N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)Nc2ccccc2N2CCCCCC2)s1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BQLZXDRJWSNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13-18-12-16(22-13)17(21)19-14-8-4-5-9-15(14)20-10-6-2-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,21).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).