7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one

C25H28N2O3S — CID 69082689

IUPAC7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C25H28N2O3S/c1-17-26-20(16-31-17)19-9-6-8-18(14-19)15-27-21(10-4-5-13-24(27)28)25-22(29-2)11-7-12-23(25)30-3/h6-9,11-12,14,16,21H,4-5,10,13,15H2,1-3H3
InChIKeyJKTONSFRVQDZTK-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.78
Rot. Bonds6

About 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one

7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one (PubChem CID 69082689) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one
PubChem CID69082689
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C25H28N2O3S/c1-17-26-20(16-31-17)19-9-6-8-18(14-19)15-27-21(10-4-5-13-24(27)28)25-22(29-2)11-7-12-23(25)30-3/h6-9,11-12,14,16,21H,4-5,10,13,15H2,1-3H3
InChIKeyJKTONSFRVQDZTK-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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one (CID 69082689) is 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
The InChIKey is JKTONSFRVQDZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-26-20(16-31-17)19-9-6-8-18(14-19)15-27-21(10-4-5-13-24(27)28)25-22(29-2)11-7-12-23(25)30-3/h6-9,11-12,14,16,21H,4-5,10,13,15H2,1-3H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69082689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).