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

C25H43ClN6O4S — CID 176833866

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-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-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176833866) has the molecular formula C25H43ClN6O4S and a molecular weight of 559.18 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-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-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176833866
• Molecular Formula: C25H43ClN6O4S
• Molecular Weight: 559.18 g/mol
• Exact Mass: 558.28
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• SMILES: COC1CCC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1
• InChI: InChI=1S/C25H43ClN6O4S/c1-13-6-15(16-7-22(26)29-10-20(16)36-3)17(9-27-13)23(33)31-25-30-19-11-32(12-21(19)37-25)24(34)18-5-4-14(35-2)8-28-18/h13-22,25,27-30H,4-12H2,1-3H3,(H,31,33)
• InChIKey: WUOULOZVHDSDGC-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 115.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.18
LogP ≤ 5	-0.13
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-(5-methoxypiperidine-2-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-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176833866) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-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-(5-methoxypiperidine-2-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-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CCC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1.

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

The InChIKey is WUOULOZVHDSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClN6O4S/c1-13-6-15(16-7-22(26)29-10-20(16)36-3)17(9-27-13)23(33)31-25-30-19-11-32(12-21(19)37-25)24(34)18-5-4-14(35-2)8-28-18/h13-22,25,27-30H,4-12H2,1-3H3,(H,31,33).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-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-(5-methoxypiperidine-2-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 559.18 g/mol, XLogP of -0.13, 6 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-(5-methoxypiperidine-2-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 176833866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).