7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

C25H23N3OS2 — CID 69082663

IUPAC7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2cncs2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C25H23N3OS2/c29-24-11-4-3-10-22(20-8-1-2-9-21(20)23-15-26-17-31-23)28(24)16-18-6-5-7-19(14-18)25-27-12-13-30-25/h1-2,5-9,12-15,17,22H,3-4,10-11,16H2
InChIKeyQRTLBJRBBBUVHW-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.58
Rot. Bonds5

About 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (PubChem CID 69082663) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
PubChem CID69082663
Molecular FormulaC25H23N3OS2
Molecular Weight445.61 g/mol
Exact Mass445.13
IUPAC Name7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2cncs2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C25H23N3OS2/c29-24-11-4-3-10-22(20-8-1-2-9-21(20)23-15-26-17-31-23)28(24)16-18-6-5-7-19(14-18)25-27-12-13-30-25/h1-2,5-9,12-15,17,22H,3-4,10-11,16H2
InChIKeyQRTLBJRBBBUVHW-UHFFFAOYSA-N
XLogP6.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (CID 69082663) is 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is O=C1CCCCC(c2ccccc2-c2cncs2)N1Cc1cccc(-c2nccs2)c1.
What is the InChIKey of 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The InChIKey is QRTLBJRBBBUVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS2/c29-24-11-4-3-10-22(20-8-1-2-9-21(20)23-15-26-17-31-23)28(24)16-18-6-5-7-19(14-18)25-27-12-13-30-25/h1-2,5-9,12-15,17,22H,3-4,10-11,16H2.
What are the key properties of 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one has a molecular weight of 445.61 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-thiazol-5-yl)phenyl]-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69082663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).