(4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone

C24H31F2N3O2S — CID 68501078

About (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone (PubChem CID 68501078) has the molecular formula C24H31F2N3O2S and a molecular weight of 463.59 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone
• PubChem CID: 68501078
• Molecular Formula: C24H31F2N3O2S
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.21
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone
• SMILES: Cc1nc(-c2ccc(OCCCN3CCCC3C)cc2)sc1C(=O)N1CCC(F)(F)CC1
• InChI: InChI=1S/C24H31F2N3O2S/c1-17-5-3-12-28(17)13-4-16-31-20-8-6-19(7-9-20)22-27-18(2)21(32-22)23(30)29-14-10-24(25,26)11-15-29/h6-9,17H,3-5,10-16H2,1-2H3
• InChIKey: JVLLADXZIXLNCA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone (CID 68501078) is (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone is Cc1nc(-c2ccc(OCCCN3CCCC3C)cc2)sc1C(=O)N1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone?

The InChIKey is JVLLADXZIXLNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O2S/c1-17-5-3-12-28(17)13-4-16-31-20-8-6-19(7-9-20)22-27-18(2)21(32-22)23(30)29-14-10-24(25,26)11-15-29/h6-9,17H,3-5,10-16H2,1-2H3.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone?

(4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone has a molecular weight of 463.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 68501078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).