N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide

C26H45ClN4O2S — CID 176832609

About N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide

N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide (PubChem CID 176832609) has the molecular formula C26H45ClN4O2S and a molecular weight of 513.19 g/mol. Its IUPAC name is N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
• PubChem CID: 176832609
• Molecular Formula: C26H45ClN4O2S
• Molecular Weight: 513.19 g/mol
• Exact Mass: 512.30
• IUPAC Name: N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
• SMILES: COC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CCN(C3CCC(Cl)CC3)CC2S1
• InChI: InChI=1S/C26H45ClN4O2S/c1-16-13-20(19-5-3-4-6-23(19)33-2)21(14-28-16)25(32)30-26-29-22-11-12-31(15-24(22)34-26)18-9-7-17(27)8-10-18/h16-24,26,28-29H,3-15H2,1-2H3,(H,30,32)
• InChIKey: GCQYIMKQIZNRLY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.19
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

The IUPAC name of N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide (CID 176832609) is N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide.

What is the SMILES notation for N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

The canonical SMILES for N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide is COC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CCN(C3CCC(Cl)CC3)CC2S1.

What is the InChIKey of N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

The InChIKey is GCQYIMKQIZNRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45ClN4O2S/c1-16-13-20(19-5-3-4-6-23(19)33-2)21(14-28-16)25(32)30-26-29-22-11-12-31(15-24(22)34-26)18-9-7-17(27)8-10-18/h16-24,26,28-29H,3-15H2,1-2H3,(H,30,32).

What are the key properties of N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 513.19 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176832609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).