1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C25H29N3OS — CID 110252697

About 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 110252697) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• PubChem CID: 110252697
• Molecular Formula: C25H29N3OS
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• SMILES: Cc1cc(Cc2ccccc2C)cc(C2CCCN(C(=O)Cc3csc(C)n3)C2)n1
• InChI: InChI=1S/C25H29N3OS/c1-17-7-4-5-8-21(17)12-20-11-18(2)26-24(13-20)22-9-6-10-28(15-22)25(29)14-23-16-30-19(3)27-23/h4-5,7-8,11,13,16,22H,6,9-10,12,14-15H2,1-3H3
• InChIKey: WBJAEBDSMQLXEA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

The IUPAC name of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 110252697) is 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

What is the SMILES notation for 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

The canonical SMILES for 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1cc(Cc2ccccc2C)cc(C2CCCN(C(=O)Cc3csc(C)n3)C2)n1.

What is the InChIKey of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

The InChIKey is WBJAEBDSMQLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-17-7-4-5-8-21(17)12-20-11-18(2)26-24(13-20)22-9-6-10-28(15-22)25(29)14-23-16-30-19(3)27-23/h4-5,7-8,11,13,16,22H,6,9-10,12,14-15H2,1-3H3.

What are the key properties of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 419.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 110252697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).