2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide

C21H22N4OS — CID 87035823

IUPAC2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(-c2nccs2)c1)N1CCCCCC1c1ccncc1
InChIInChI=1S/C21H22N4OS/c26-21(24-18-6-4-5-17(15-18)20-23-12-14-27-20)25-13-3-1-2-7-19(25)16-8-10-22-11-9-16/h4-6,8-12,14-15,19H,1-3,7,13H2,(H,24,26)
InChIKeyMVMMPRJJNFHUER-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.35
Rot. Bonds3

About 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide

2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide (PubChem CID 87035823) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide
PubChem CID87035823
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1cccc(-c2nccs2)c1)N1CCCCCC1c1ccncc1
InChIInChI=1S/C21H22N4OS/c26-21(24-18-6-4-5-17(15-18)20-23-12-14-27-20)25-13-3-1-2-7-19(25)16-8-10-22-11-9-16/h4-6,8-12,14-15,19H,1-3,7,13H2,(H,24,26)
InChIKeyMVMMPRJJNFHUER-UHFFFAOYSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-cyanophenyl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 99818294
N-[3-(1,3-dithian-2-yl)phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71895904
(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 95235839
1-acetyl-N-[3-(1,3-thiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 51090657
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745
(2R)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661720
(2S)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661719
(2S)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-pyridin-2-ylpiperidine-1-carboxamide
CID 97435089
(3R)-3-(2-amino-2-oxoethyl)-N-[3-(1,3-thiazol-2-yl)phenyl]piperidine-1-carboxamide
CID 99703959
(2S)-N-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 94796932
(2R)-N-(3-morpholin-4-ylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94655019
(2R)-N-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 124619097

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide?
The IUPAC name of 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide (CID 87035823) is 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide?
The canonical SMILES for 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide is O=C(Nc1cccc(-c2nccs2)c1)N1CCCCCC1c1ccncc1.
What is the InChIKey of 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide?
The InChIKey is MVMMPRJJNFHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(24-18-6-4-5-17(15-18)20-23-12-14-27-20)25-13-3-1-2-7-19(25)16-8-10-22-11-9-16/h4-6,8-12,14-15,19H,1-3,7,13H2,(H,24,26).
What are the key properties of 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide?
2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-N-[3-(1,3-thiazol-2-yl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 87035823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).