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

C36H44N4O2S2 — CID 46237301

IUPAC6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5cccs5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C36H44N4O2S2/c1-27-13-14-29-25-33(44-32(29)23-27)34(41)38-36(15-5-6-16-36)35(42)37-30(24-28-9-3-2-4-10-28)11-7-17-39-18-20-40(21-19-39)26-31-12-8-22-43-31/h2-4,8-10,12-14,22-23,25,30H,5-7,11,15-21,24,26H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1
InChIKeyGFOLTSIILMYURY-PMERELPUSA-N
MW628.91 g/mol
LogP6.64
Rot. Bonds12

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

6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46237301) has the molecular formula C36H44N4O2S2 and a molecular weight of 628.91 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46237301
Molecular FormulaC36H44N4O2S2
Molecular Weight628.91 g/mol
Exact Mass628.29
IUPAC Name6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5cccs5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C36H44N4O2S2/c1-27-13-14-29-25-33(44-32(29)23-27)34(41)38-36(15-5-6-16-36)35(42)37-30(24-28-9-3-2-4-10-28)11-7-17-39-18-20-40(21-19-39)26-31-12-8-22-43-31/h2-4,8-10,12-14,22-23,25,30H,5-7,11,15-21,24,26H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1
InChIKeyGFOLTSIILMYURY-PMERELPUSA-N
XLogP6.64
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.91
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46237301) is 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-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-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5cccs5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GFOLTSIILMYURY-PMERELPUSA-N. The full InChI is InChI=1S/C36H44N4O2S2/c1-27-13-14-29-25-33(44-32(29)23-27)34(41)38-36(15-5-6-16-36)35(42)37-30(24-28-9-3-2-4-10-28)11-7-17-39-18-20-40(21-19-39)26-31-12-8-22-43-31/h2-4,8-10,12-14,22-23,25,30H,5-7,11,15-21,24,26H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 628.91 g/mol, XLogP of 6.64, 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-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46237301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).