N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide

C28H44ClN5O4S — CID 176833140

About N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide

N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide (PubChem CID 176833140) has the molecular formula C28H44ClN5O4S and a molecular weight of 582.21 g/mol. Its IUPAC name is N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
• PubChem CID: 176833140
• Molecular Formula: C28H44ClN5O4S
• Molecular Weight: 582.21 g/mol
• Exact Mass: 581.28
• IUPAC Name: N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
• SMILES: COC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCCC(Cl)C3OC)CC2S1
• InChI: InChI=1S/C28H44ClN5O4S/c1-15-9-18(19-10-16(11-30)7-8-23(19)37-2)20(12-31-15)26(35)33-28-32-22-13-34(14-24(22)39-28)27(36)17-5-4-6-21(29)25(17)38-3/h15-25,28,31-32H,4-10,12-14H2,1-3H3,(H,33,35)
• InChIKey: OKGFYHLQZMNART-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 115.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.21
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

The IUPAC name of N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide (CID 176833140) is N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide.

What is the SMILES notation for N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

The canonical SMILES for N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide is COC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCCC(Cl)C3OC)CC2S1.

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

The InChIKey is OKGFYHLQZMNART-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClN5O4S/c1-15-9-18(19-10-16(11-30)7-8-23(19)37-2)20(12-31-15)26(35)33-28-32-22-13-34(14-24(22)39-28)27(36)17-5-4-6-21(29)25(17)38-3/h15-25,28,31-32H,4-10,12-14H2,1-3H3,(H,33,35).

What are the key properties of N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide?

N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 582.21 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176833140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).