N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide

C36H50N4O3S — CID 46236396

About N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide

N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 46236396) has the molecular formula C36H50N4O3S and a molecular weight of 618.89 g/mol. Its IUPAC name is N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 46236396
• Molecular Formula: C36H50N4O3S
• Molecular Weight: 618.89 g/mol
• Exact Mass: 618.36
• IUPAC Name: N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
• SMILES: CCOCCCN1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
• InChI: InChI=1S/C36H50N4O3S/c1-3-43-24-10-19-40-22-20-39(21-23-40)18-9-13-31(26-29-11-5-4-6-12-29)37-35(42)36(16-7-8-17-36)38-34(41)33-27-30-15-14-28(2)25-32(30)44-33/h4-6,11-12,14-15,25,27,31H,3,7-10,13,16-24,26H2,1-2H3,(H,37,42)(H,38,41)/t31-/m0/s1
• InChIKey: MOPHVRWHWYOJKJ-HKBQPEDESA-N
• XLogP: 5.80
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.89
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 46236396) is N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is CCOCCCN1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1.

What is the InChIKey of N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is MOPHVRWHWYOJKJ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H50N4O3S/c1-3-43-24-10-19-40-22-20-39(21-23-40)18-9-13-31(26-29-11-5-4-6-12-29)37-35(42)36(16-7-8-17-36)38-34(41)33-27-30-15-14-28(2)25-32(30)44-33/h4-6,11-12,14-15,25,27,31H,3,7-10,13,16-24,26H2,1-2H3,(H,37,42)(H,38,41)/t31-/m0/s1.

What are the key properties of N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?

N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 618.89 g/mol, XLogP of 5.80, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-5-[4-(3-ethoxypropyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46236396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).