5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide

C19H23N3OS — CID 126817151

IUPAC5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCc1cc(NC(=O)N2CCSCCC2C)ccc1-c1ccncc1
InChIInChI=1S/C19H23N3OS/c1-14-13-17(3-4-18(14)16-5-8-20-9-6-16)21-19(23)22-10-12-24-11-7-15(22)2/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H,21,23)
InChIKeyXQPTWOMSZBNJIQ-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.42
Rot. Bonds2

About 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide

5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 126817151) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide
PubChem CID126817151
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCc1cc(NC(=O)N2CCSCCC2C)ccc1-c1ccncc1
InChIInChI=1S/C19H23N3OS/c1-14-13-17(3-4-18(14)16-5-8-20-9-6-16)21-19(23)22-10-12-24-11-7-15(22)2/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H,21,23)
InChIKeyXQPTWOMSZBNJIQ-UHFFFAOYSA-N
XLogP4.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methyl-4-pyridin-4-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094127
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
(2R)-N-(3-methyl-4-pyridin-4-ylphenyl)-6-oxopiperidine-2-carboxamide
CID 146125547
4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704
N-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazolidine-3-carboxamide
CID 4568758
2,3-dimethyl-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63022107
2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 113281211
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
1-methyl-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 143942930
2-(4-methyl-1,3-thiazol-2-yl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 167816908
1-[(3-chloro-4-methylphenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742320
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
CID 170617459

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide (CID 126817151) is 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide is Cc1cc(NC(=O)N2CCSCCC2C)ccc1-c1ccncc1.
What is the InChIKey of 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is XQPTWOMSZBNJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-14-13-17(3-4-18(14)16-5-8-20-9-6-16)21-19(23)22-10-12-24-11-7-15(22)2/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H,21,23).
What are the key properties of 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide?
5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methyl-4-pyridin-4-ylphenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 126817151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).