7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

C27H25N3OS — CID 69084093

IUPAC7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2ccncc2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C27H25N3OS/c31-26-11-4-3-10-25(24-9-2-1-8-23(24)21-12-14-28-15-13-21)30(26)19-20-6-5-7-22(18-20)27-29-16-17-32-27/h1-2,5-9,12-18,25H,3-4,10-11,19H2
InChIKeyYCMKQTCKWLWKPS-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.52
Rot. Bonds5

About 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (PubChem CID 69084093) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
PubChem CID69084093
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2ccncc2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C27H25N3OS/c31-26-11-4-3-10-25(24-9-2-1-8-23(24)21-12-14-28-15-13-21)30(26)19-20-6-5-7-22(18-20)27-29-16-17-32-27/h1-2,5-9,12-18,25H,3-4,10-11,19H2
InChIKeyYCMKQTCKWLWKPS-UHFFFAOYSA-N
XLogP6.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10883539
CID 10883539
CID 7119161
CID 7119161
CID 11825514
CID 11825514
CID 134135899
CID 134135899
CID 137635711
CID 137635711
CID 137642857
CID 137642857
CID 69081602
CID 69081602
CID 69082663
CID 69082663
CID 69084584
CID 69084584
CID 69085360
CID 69085360
CID 156906886
CID 156906886
CID 44291298
CID 44291298

Frequently Asked Questions

What is the IUPAC name of 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (CID 69084093) is 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is O=C1CCCCC(c2ccccc2-c2ccncc2)N1Cc1cccc(-c2nccs2)c1.
What is the InChIKey of 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The InChIKey is YCMKQTCKWLWKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c31-26-11-4-3-10-25(24-9-2-1-8-23(24)21-12-14-28-15-13-21)30(26)19-20-6-5-7-22(18-20)27-29-16-17-32-27/h1-2,5-9,12-18,25H,3-4,10-11,19H2.
What are the key properties of 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one has a molecular weight of 439.58 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-pyridin-4-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69084093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).