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

C24H26N2O3S — CID 69082516

IUPAC6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C24H26N2O3S/c1-16-25-19(15-30-16)18-8-4-7-17(13-18)14-26-20(9-5-12-23(26)27)24-21(28-2)10-6-11-22(24)29-3/h4,6-8,10-11,13,15,20H,5,9,12,14H2,1-3H3
InChIKeyNJMICVQAQQXLQH-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.39
Rot. Bonds6

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

6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one (PubChem CID 69082516) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one
PubChem CID69082516
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C24H26N2O3S/c1-16-25-19(15-30-16)18-8-4-7-17(13-18)14-26-20(9-5-12-23(26)27)24-21(28-2)10-6-11-22(24)29-3/h4,6-8,10-11,13,15,20H,5,9,12,14H2,1-3H3
InChIKeyNJMICVQAQQXLQH-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one (CID 69082516) is 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
The InChIKey is NJMICVQAQQXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-25-19(15-30-16)18-8-4-7-17(13-18)14-26-20(9-5-12-23(26)27)24-21(28-2)10-6-11-22(24)29-3/h4,6-8,10-11,13,15,20H,5,9,12,14H2,1-3H3.
What are the key properties of 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one?
6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one has a molecular weight of 422.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-1-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69082516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).