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

C26H46ClN7O3S — CID 176833720

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

4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 176833720) has the molecular formula C26H46ClN7O3S and a molecular weight of 572.22 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 176833720
• Molecular Formula: C26H46ClN7O3S
• Molecular Weight: 572.22 g/mol
• Exact Mass: 571.31
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
• SMILES: COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CN(C(C)C)NC3C)CC2S1
• InChI: InChI=1S/C26H46ClN7O3S/c1-13(2)34-10-19(15(4)32-34)25(36)33-11-20-22(12-33)38-26(30-20)31-24(35)18-8-28-14(3)6-16(18)17-7-23(27)29-9-21(17)37-5/h13-23,26,28-30,32H,6-12H2,1-5H3,(H,31,35)
• InChIKey: DZRXZATWCWUPTI-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 110.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.22
LogP ≤ 5	0.34
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)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (CID 176833720) is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CN(C(C)C)NC3C)CC2S1.

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

The InChIKey is DZRXZATWCWUPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46ClN7O3S/c1-13(2)34-10-19(15(4)32-34)25(36)33-11-20-22(12-33)38-26(30-20)31-24(35)18-8-28-14(3)6-16(18)17-7-23(27)29-9-21(17)37-5/h13-23,26,28-30,32H,6-12H2,1-5H3,(H,31,35).

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

4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 572.22 g/mol, XLogP of 0.34, 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)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 176833720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).