4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

C25H41ClF2N6O3S — CID 176832891

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176832891) has the molecular formula C25H41ClF2N6O3S and a molecular weight of 579.16 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176832891
• Molecular Formula: C25H41ClF2N6O3S
• Molecular Weight: 579.16 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• SMILES: COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C(F)F)NC3)CC2S1
• InChI: InChI=1S/C25H41ClF2N6O3S/c1-12-5-14(15-6-21(26)31-9-19(15)37-2)16(8-29-12)23(35)33-25-32-18-10-34(11-20(18)38-25)24(36)13-3-4-17(22(27)28)30-7-13/h12-22,25,29-32H,3-11H2,1-2H3,(H,33,35)
• InChIKey: ZZCRGBRCEHTYOT-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 106.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.16
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176832891) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C(F)F)NC3)CC2S1.

What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The InChIKey is ZZCRGBRCEHTYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClF2N6O3S/c1-12-5-14(15-6-21(26)31-9-19(15)37-2)16(8-29-12)23(35)33-25-32-18-10-34(11-20(18)38-25)24(36)13-3-4-17(22(27)28)30-7-13/h12-22,25,29-32H,3-11H2,1-2H3,(H,33,35).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide has a molecular weight of 579.16 g/mol, XLogP of 0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176832891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).