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

C25H41ClF2N6O4S — CID 176833319

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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-(difluoromethoxy)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176833319) has the molecular formula C25H41ClF2N6O4S and a molecular weight of 595.16 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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-(difluoromethoxy)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176833319
• Molecular Formula: C25H41ClF2N6O4S
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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(OC(F)F)NC3)CC2S1
• InChI: InChI=1S/C25H41ClF2N6O4S/c1-12-5-14(15-6-20(26)30-9-18(15)37-2)16(8-29-12)22(35)33-25-32-17-10-34(11-19(17)39-25)23(36)13-3-4-21(31-7-13)38-24(27)28/h12-21,24-25,29-32H,3-11H2,1-2H3,(H,33,35)
• InChIKey: OFPVJZQPQPYMKR-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 115.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(difluoromethoxy)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-(difluoromethoxy)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176833319) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)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(OC(F)F)NC3)CC2S1.

What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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 OFPVJZQPQPYMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClF2N6O4S/c1-12-5-14(15-6-20(26)30-9-18(15)37-2)16(8-29-12)22(35)33-25-32-17-10-34(11-19(17)39-25)23(36)13-3-4-21(31-7-13)38-24(27)28/h12-21,24-25,29-32H,3-11H2,1-2H3,(H,33,35).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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-(difluoromethoxy)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 595.16 g/mol, XLogP of 0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)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 176833319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).