(3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C30H47N3O3S — CID 67190967

About (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67190967) has the molecular formula C30H47N3O3S and a molecular weight of 529.79 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67190967
• Molecular Formula: C30H47N3O3S
• Molecular Weight: 529.79 g/mol
• Exact Mass: 529.33
• IUPAC Name: (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc3ccccc3s2)C1
• InChI: InChI=1S/C30H47N3O3S/c1-31-21-26(19-23-11-4-3-5-12-23)32-29(34)33-17-10-14-25(22-33)30(35,16-8-9-18-36-2)28-20-24-13-6-7-15-27(24)37-28/h6-7,13,15,20,23,25-26,31,35H,3-5,8-12,14,16-19,21-22H2,1-2H3,(H,32,34)/t25-,26?,30+/m1/s1
• InChIKey: DEEMYBJHEHVHLA-OEIFNDNUSA-N
• XLogP: 5.89
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.79
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67190967) is (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc3ccccc3s2)C1.

What is the InChIKey of (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is DEEMYBJHEHVHLA-OEIFNDNUSA-N. The full InChI is InChI=1S/C30H47N3O3S/c1-31-21-26(19-23-11-4-3-5-12-23)32-29(34)33-17-10-14-25(22-33)30(35,16-8-9-18-36-2)28-20-24-13-6-7-15-27(24)37-28/h6-7,13,15,20,23,25-26,31,35H,3-5,8-12,14,16-19,21-22H2,1-2H3,(H,32,34)/t25-,26?,30+/m1/s1.

What are the key properties of (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 529.79 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67190967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).