6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H44N4O2S2 — CID 46237302

IUPAC6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccsc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C36H44N4O2S2/c1-27-11-12-30-24-33(44-32(30)22-27)34(41)38-36(14-5-6-15-36)35(42)37-31(23-28-8-3-2-4-9-28)10-7-16-39-17-19-40(20-18-39)25-29-13-21-43-26-29/h2-4,8-9,11-13,21-22,24,26,31H,5-7,10,14-20,23,25H2,1H3,(H,37,42)(H,38,41)/t31-/m0/s1
InChIKeyXENKZSPTQPRZEQ-HKBQPEDESA-N
MW628.91 g/mol
LogP6.64
Rot. Bonds12

About 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46237302) 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-3-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-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46237302
Molecular FormulaC36H44N4O2S2
Molecular Weight628.91 g/mol
Exact Mass628.29
IUPAC Name6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccsc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C36H44N4O2S2/c1-27-11-12-30-24-33(44-32(30)22-27)34(41)38-36(14-5-6-15-36)35(42)37-31(23-28-8-3-2-4-9-28)10-7-16-39-17-19-40(20-18-39)25-29-13-21-43-26-29/h2-4,8-9,11-13,21-22,24,26,31H,5-7,10,14-20,23,25H2,1H3,(H,37,42)(H,38,41)/t31-/m0/s1
InChIKeyXENKZSPTQPRZEQ-HKBQPEDESA-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-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-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-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46237302) is 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-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-3-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-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccsc5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XENKZSPTQPRZEQ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H44N4O2S2/c1-27-11-12-30-24-33(44-32(30)22-27)34(41)38-36(14-5-6-15-36)35(42)37-31(23-28-8-3-2-4-9-28)10-7-16-39-17-19-40(20-18-39)25-29-13-21-43-26-29/h2-4,8-9,11-13,21-22,24,26,31H,5-7,10,14-20,23,25H2,1H3,(H,37,42)(H,38,41)/t31-/m0/s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-3-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-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).