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

C36H47N5O4S — CID 46236512

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

6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46236512) has the molecular formula C36H47N5O4S and a molecular weight of 645.87 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 46236512
• Molecular Formula: C36H47N5O4S
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.33
• IUPAC Name: 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
• InChI: InChI=1S/C36H47N5O4S/c1-27-11-12-29-26-32(46-31(29)24-27)33(42)38-36(13-5-6-14-36)34(43)37-30(25-28-8-3-2-4-9-28)10-7-15-39-16-18-40(19-17-39)35(44)41-20-22-45-23-21-41/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,37,43)(H,38,42)/t30-/m0/s1
• InChIKey: YXXLMZIMNOUVHT-PMERELPUSA-N
• XLogP: 4.83
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46236512) is 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.

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

The InChIKey is YXXLMZIMNOUVHT-PMERELPUSA-N. The full InChI is InChI=1S/C36H47N5O4S/c1-27-11-12-29-26-32(46-31(29)24-27)33(42)38-36(13-5-6-14-36)34(43)37-30(25-28-8-3-2-4-9-28)10-7-15-39-16-18-40(19-17-39)35(44)41-20-22-45-23-21-41/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,37,43)(H,38,42)/t30-/m0/s1.

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

6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 645.87 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46236512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).