6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C34H46N4O4S2 — CID 46236655

About 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46236655) has the molecular formula C34H46N4O4S2 and a molecular weight of 638.90 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 46236655
• Molecular Formula: C34H46N4O4S2
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.30
• IUPAC Name: 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)C(C)C)CC4)Cc4ccccc4)CCCC3)sc2c1
• InChI: InChI=1S/C34H46N4O4S2/c1-25(2)44(41,42)38-20-18-37(19-21-38)17-9-12-29(23-27-10-5-4-6-11-27)35-33(40)34(15-7-8-16-34)36-32(39)31-24-28-14-13-26(3)22-30(28)43-31/h4-6,10-11,13-14,22,24-25,29H,7-9,12,15-21,23H2,1-3H3,(H,35,40)(H,36,39)/t29-/m0/s1
• InChIKey: KKHPSWFQBSAOJR-LJAQVGFWSA-N
• XLogP: 5.12
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.90
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46236655) is 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

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

What is the InChIKey of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is KKHPSWFQBSAOJR-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H46N4O4S2/c1-25(2)44(41,42)38-20-18-37(19-21-38)17-9-12-29(23-27-10-5-4-6-11-27)35-33(40)34(15-7-8-16-34)36-32(39)31-24-28-14-13-26(3)22-30(28)43-31/h4-6,10-11,13-14,22,24-25,29H,7-9,12,15-21,23H2,1-3H3,(H,35,40)(H,36,39)/t29-/m0/s1.

What are the key properties of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 638.90 g/mol, XLogP of 5.12, 12 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)-1-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46236655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).