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

C24H26N2O3S — CID 69084573

IUPAC7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2cscn2)c1
InChIInChI=1S/C24H26N2O3S/c1-28-21-10-6-11-22(29-2)24(21)20-9-3-4-12-23(27)26(20)14-17-7-5-8-18(13-17)19-15-30-16-25-19/h5-8,10-11,13,15-16,20H,3-4,9,12,14H2,1-2H3
InChIKeyZMTCNVKXOVTJKY-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.47
Rot. Bonds6

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

7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one (PubChem CID 69084573) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one
PubChem CID69084573
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2cscn2)c1
InChIInChI=1S/C24H26N2O3S/c1-28-21-10-6-11-22(29-2)24(21)20-9-3-4-12-23(27)26(20)14-17-7-5-8-18(13-17)19-15-30-16-25-19/h5-8,10-11,13,15-16,20H,3-4,9,12,14H2,1-2H3
InChIKeyZMTCNVKXOVTJKY-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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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one (CID 69084573) is 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-c2cscn2)c1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
The InChIKey is ZMTCNVKXOVTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-21-10-6-11-22(29-2)24(21)20-9-3-4-12-23(27)26(20)14-17-7-5-8-18(13-17)19-15-30-16-25-19/h5-8,10-11,13,15-16,20H,3-4,9,12,14H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[[3-(1,3-thiazol-4-yl)phenyl]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-[[3-(1,3-thiazol-4-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69084573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).