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

C23H39Cl2N7O3S — CID 176832622

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-chloro-2-methylpyrazolidine-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-(5-chloro-2-methylpyrazolidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176832622) has the molecular formula C23H39Cl2N7O3S and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-chloro-2-methylpyrazolidine-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-(5-chloro-2-methylpyrazolidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176832622
• Molecular Formula: C23H39Cl2N7O3S
• Molecular Weight: 564.58 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-chloro-2-methylpyrazolidine-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)C3CC(Cl)NN3C)CC2S1
• InChI: InChI=1S/C23H39Cl2N7O3S/c1-11-4-12(13-5-19(24)27-8-17(13)35-3)14(7-26-11)21(33)29-23-28-15-9-32(10-18(15)36-23)22(34)16-6-20(25)30-31(16)2/h11-20,23,26-28,30H,4-10H2,1-3H3,(H,29,33)
• InChIKey: FHIKFMKNACKVDJ-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 110.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	-0.12
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-chloro-2-methylpyrazolidine-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-(5-chloro-2-methylpyrazolidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176832622) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-chloro-2-methylpyrazolidine-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-(5-chloro-2-methylpyrazolidine-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-(5-chloro-2-methylpyrazolidine-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)C3CC(Cl)NN3C)CC2S1.

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

The InChIKey is FHIKFMKNACKVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39Cl2N7O3S/c1-11-4-12(13-5-19(24)27-8-17(13)35-3)14(7-26-11)21(33)29-23-28-15-9-32(10-18(15)36-23)22(34)16-6-20(25)30-31(16)2/h11-20,23,26-28,30H,4-10H2,1-3H3,(H,29,33).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-chloro-2-methylpyrazolidine-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-(5-chloro-2-methylpyrazolidine-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 564.58 g/mol, XLogP of -0.12, 5 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-chloro-2-methylpyrazolidine-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 176832622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).