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

C23H26N2O3S — CID 86695643

IUPAC7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc2nc(C)sc2c1
InChIInChI=1S/C23H26N2O3S/c1-15-24-17-12-11-16(13-21(17)29-15)14-25-18(7-4-5-10-22(25)26)23-19(27-2)8-6-9-20(23)28-3/h6,8-9,11-13,18H,4-5,7,10,14H2,1-3H3
InChIKeyNWFKASOEMQBZIN-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.27
Rot. Bonds5

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

7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one (PubChem CID 86695643) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one
PubChem CID86695643
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc2nc(C)sc2c1
InChIInChI=1S/C23H26N2O3S/c1-15-24-17-12-11-16(13-21(17)29-15)14-25-18(7-4-5-10-22(25)26)23-19(27-2)8-6-9-20(23)28-3/h6,8-9,11-13,18H,4-5,7,10,14H2,1-3H3
InChIKeyNWFKASOEMQBZIN-UHFFFAOYSA-N
XLogP5.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.27
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-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one (CID 86695643) is 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc2nc(C)sc2c1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one?
The InChIKey is NWFKASOEMQBZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-15-24-17-12-11-16(13-21(17)29-15)14-25-18(7-4-5-10-22(25)26)23-19(27-2)8-6-9-20(23)28-3/h6,8-9,11-13,18H,4-5,7,10,14H2,1-3H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one has a molecular weight of 410.54 g/mol, XLogP of 5.27, 5 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-methyl-1,3-benzothiazol-6-yl)methyl]azepan-2-one is sourced from PubChem (CID 86695643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).