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

C24H26N2O3S — CID 69083153

IUPAC7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C24H26N2O3S/c1-28-20-12-8-13-21(29-2)23(20)19-11-6-7-14-22(27)26(19)15-18-16-30-24(25-18)17-9-4-3-5-10-17/h3-5,8-10,12-13,16,19H,6-7,11,14-15H2,1-2H3
InChIKeyDVETXMSHKZDDED-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.47
Rot. Bonds6

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

7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one (PubChem CID 69083153) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one
PubChem CID69083153
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C24H26N2O3S/c1-28-20-12-8-13-21(29-2)23(20)19-11-6-7-14-22(27)26(19)15-18-16-30-24(25-18)17-9-4-3-5-10-17/h3-5,8-10,12-13,16,19H,6-7,11,14-15H2,1-2H3
InChIKeyDVETXMSHKZDDED-UHFFFAOYSA-N
XLogP5.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-((2-phenylthiazol-4-yl)methyl)piperidin-2-one
CID 69082510
6-(2,6-Dimethoxyphenyl)-1-(3-(2-methylthiazol-4-yl)benzyl)piperidin-2-one
CID 69082516
7-(2,6-Dimethoxyphenyl)-1-(3-(5-methylthiazol-2-yl)benzyl)azepan-2-one
CID 69082598
7-(2,6-Dimethoxyphenyl)-1-(3-(2-methylthiazol-4-yl)benzyl)azepan-2-one
CID 69082689
7-[4-(2,6-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-hydroxyheptanamide
CID 44349684
N-[[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-phenylmethyl]acetamide
CID 46943638
N-[(3,4-difluorophenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 46948616
N-[(3-fluorophenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49778585
N-[(3,4-difluorophenyl)-[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49789395
N-[(3-methoxyphenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49789516
N-[[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-(3-fluorophenyl)methyl]acetamide
CID 49789840

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one (CID 69083153) is 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
The InChIKey is DVETXMSHKZDDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-20-12-8-13-21(29-2)23(20)19-11-6-7-14-22(27)26(19)15-18-16-30-24(25-18)17-9-4-3-5-10-17/h3-5,8-10,12-13,16,19H,6-7,11,14-15H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one has a molecular weight of 422.55 g/mol, XLogP of 5.47, 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-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one is sourced from PubChem (CID 69083153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).