7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

C25H28N2O3S — CID 69082598

IUPAC7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2ncc(C)s2)c1
InChIInChI=1S/C25H28N2O3S/c1-17-15-26-25(31-17)19-9-6-8-18(14-19)16-27-20(10-4-5-13-23(27)28)24-21(29-2)11-7-12-22(24)30-3/h6-9,11-12,14-15,20H,4-5,10,13,16H2,1-3H3
InChIKeySDFNCQZAYMVNNG-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.78
Rot. Bonds6

About 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (PubChem CID 69082598) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
PubChem CID69082598
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2ncc(C)s2)c1
InChIInChI=1S/C25H28N2O3S/c1-17-15-26-25(31-17)19-9-6-8-18(14-19)16-27-20(10-4-5-13-23(27)28)24-21(29-2)11-7-12-22(24)30-3/h6-9,11-12,14-15,20H,4-5,10,13,16H2,1-3H3
InChIKeySDFNCQZAYMVNNG-UHFFFAOYSA-N
XLogP5.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one with MolForge

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Related Compounds

6-(2,6-Dimethoxyphenyl)-1-((2-(thiazol-2-yl)pyridin-4-yl)methyl)piperidin-2-one
CID 69081742
6-(2,6-Dimethoxyphenyl)-1-(3-(2-methylthiazol-4-yl)benzyl)piperidin-2-one
CID 69082516
7-(2,6-Dimethoxyphenyl)-1-(3-(2-methylthiazol-4-yl)benzyl)azepan-2-one
CID 69082689
6-(2,6-Dimethoxyphenyl)-1-((2-phenylthiazol-5-yl)methyl)piperidin-2-one
CID 69082410
5-(2,6-Dimethoxyphenyl)-3-methyl-1-(3-(thiazol-2-yl)benzyl)pyrrolidin-2-one
CID 69082556
5-(2,6-Dimethoxyphenyl)-1-(3-(thiazol-2-yl)benzyl)pyrrolidin-2-one
CID 69082685
5-(2,6-Dimethoxyphenyl)-1-(3-(2-methylthiazol-4-yl)benzyl)pyrrolidin-2-one
CID 69082708
6-(2,6-Dimethoxyphenyl)-1-(3-(thiazol-4-yl)benzyl)piperidin-2-one
CID 69082719
6-(2,6-Dimethoxyphenyl)-1-(3-(thiazol-5-yl)benzyl)piperidin-2-one
CID 69082749
5-(2,6-Dimethoxyphenyl)-3-methyl-1-(3-(thiazol-4-yl)benzyl)pyrrolidin-2-one
CID 69082755
7-(2,6-Dimethoxyphenyl)-1-((2-phenylthiazol-4-yl)methyl)azepan-2-one
CID 69083153
6-(2-Methoxynaphthalen-1-yl)-1-(3-(5-methylthiazol-2-yl)benzyl)piperidin-2-one
CID 69083264

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (CID 69082598) is 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2ncc(C)s2)c1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The InChIKey is SDFNCQZAYMVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-15-26-25(31-17)19-9-6-8-18(14-19)16-27-20(10-4-5-13-23(27)28)24-21(29-2)11-7-12-22(24)30-3/h6-9,11-12,14-15,20H,4-5,10,13,16H2,1-3H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one has a molecular weight of 436.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69082598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).