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

C24H41ClN6O4S — CID 176833041

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-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-hydroxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176833041) has the molecular formula C24H41ClN6O4S and a molecular weight of 545.15 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-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-hydroxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176833041
• Molecular Formula: C24H41ClN6O4S
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.26
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-2-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(O)CN3)CC2S1
• InChI: InChI=1S/C24H41ClN6O4S/c1-12-5-14(15-6-21(25)28-9-19(15)35-2)16(8-26-12)22(33)30-24-29-18-10-31(11-20(18)36-24)23(34)17-4-3-13(32)7-27-17/h12-21,24,26-29,32H,3-11H2,1-2H3,(H,30,33)
• InChIKey: MVLRQKARFBOSMX-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 126.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
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-hydroxypiperidine-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-hydroxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176833041) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-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-hydroxypiperidine-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-hydroxypiperidine-2-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(O)CN3)CC2S1.

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

The InChIKey is MVLRQKARFBOSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41ClN6O4S/c1-12-5-14(15-6-21(25)28-9-19(15)35-2)16(8-26-12)22(33)30-24-29-18-10-31(11-20(18)36-24)23(34)17-4-3-13(32)7-27-17/h12-21,24,26-29,32H,3-11H2,1-2H3,(H,30,33).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-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-hydroxypiperidine-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 545.15 g/mol, XLogP of -0.78, 5 rotatable bonds, 6 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-hydroxypiperidine-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 176833041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).