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

C28H26N2OS — CID 69084584

IUPAC7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2ccccc2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C28H26N2OS/c31-27-16-7-6-15-26(25-14-5-4-13-24(25)22-10-2-1-3-11-22)30(27)20-21-9-8-12-23(19-21)28-29-17-18-32-28/h1-5,8-14,17-19,26H,6-7,15-16,20H2
InChIKeyNYJLVIUYVMKPSD-UHFFFAOYSA-N
MW438.60 g/mol
LogP7.12
Rot. Bonds5

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

7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (PubChem CID 69084584) has the molecular formula C28H26N2OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
PubChem CID69084584
Molecular FormulaC28H26N2OS
Molecular Weight438.60 g/mol
Exact Mass438.18
IUPAC Name7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2ccccc2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C28H26N2OS/c31-27-16-7-6-15-26(25-14-5-4-13-24(25)22-10-2-1-3-11-22)30(27)20-21-9-8-12-23(19-21)28-29-17-18-32-28/h1-5,8-14,17-19,26H,6-7,15-16,20H2
InChIKeyNYJLVIUYVMKPSD-UHFFFAOYSA-N
XLogP7.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (CID 69084584) is 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is O=C1CCCCC(c2ccccc2-c2ccccc2)N1Cc1cccc(-c2nccs2)c1.
What is the InChIKey of 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The InChIKey is NYJLVIUYVMKPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2OS/c31-27-16-7-6-15-26(25-14-5-4-13-24(25)22-10-2-1-3-11-22)30(27)20-21-9-8-12-23(19-21)28-29-17-18-32-28/h1-5,8-14,17-19,26H,6-7,15-16,20H2.
What are the key properties of 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one has a molecular weight of 438.60 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69084584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).