(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C30H35N3O2S — CID 11993308

About (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 11993308) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 11993308
• Molecular Formula: C30H35N3O2S
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.24
• IUPAC Name: (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2csc3ccccc23)C2CC2)c2ccccc21
• InChI: InChI=1S/C30H35N3O2S/c1-35-16-6-15-32-18-21(23-7-2-4-9-28(23)32)19-33(22-11-12-22)30(34)26-17-31-14-13-24(26)27-20-36-29-10-5-3-8-25(27)29/h2-5,7-10,18,20,22,24,26,31H,6,11-17,19H2,1H3/t24-,26-/m0/s1
• InChIKey: OEVRYLZDCGWGKJ-AHWVRZQESA-N
• XLogP: 5.78
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 11993308) is (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2csc3ccccc23)C2CC2)c2ccccc21.

What is the InChIKey of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The InChIKey is OEVRYLZDCGWGKJ-AHWVRZQESA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-35-16-6-15-32-18-21(23-7-2-4-9-28(23)32)19-33(22-11-12-22)30(34)26-17-31-14-13-24(26)27-20-36-29-10-5-3-8-25(27)29/h2-5,7-10,18,20,22,24,26,31H,6,11-17,19H2,1H3/t24-,26-/m0/s1.

What are the key properties of (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 501.70 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 11993308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).