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

C31H41N5O4S2 — CID 46889663

IUPAC6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(N)(=O)=O)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C31H41N5O4S2/c1-23-11-12-25-22-28(41-27(25)20-23)29(37)34-31(13-5-6-14-31)30(38)33-26(21-24-8-3-2-4-9-24)10-7-15-35-16-18-36(19-17-35)42(32,39)40/h2-4,8-9,11-12,20,22,26H,5-7,10,13-19,21H2,1H3,(H,33,38)(H,34,37)(H2,32,39,40)/t26-/m0/s1
InChIKeyZLJOAFCXAUKYOF-SANMLTNESA-N
MW611.83 g/mol
LogP3.58
Rot. Bonds11

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

6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46889663) has the molecular formula C31H41N5O4S2 and a molecular weight of 611.83 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46889663
Molecular FormulaC31H41N5O4S2
Molecular Weight611.83 g/mol
Exact Mass611.26
IUPAC Name6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(N)(=O)=O)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C31H41N5O4S2/c1-23-11-12-25-22-28(41-27(25)20-23)29(37)34-31(13-5-6-14-31)30(38)33-26(21-24-8-3-2-4-9-24)10-7-15-35-16-18-36(19-17-35)42(32,39)40/h2-4,8-9,11-12,20,22,26H,5-7,10,13-19,21H2,1H3,(H,33,38)(H,34,37)(H2,32,39,40)/t26-/m0/s1
InChIKeyZLJOAFCXAUKYOF-SANMLTNESA-N
XLogP3.58
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46889663) is 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-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-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(N)(=O)=O)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZLJOAFCXAUKYOF-SANMLTNESA-N. The full InChI is InChI=1S/C31H41N5O4S2/c1-23-11-12-25-22-28(41-27(25)20-23)29(37)34-31(13-5-6-14-31)30(38)33-26(21-24-8-3-2-4-9-24)10-7-15-35-16-18-36(19-17-35)42(32,39)40/h2-4,8-9,11-12,20,22,26H,5-7,10,13-19,21H2,1H3,(H,33,38)(H,34,37)(H2,32,39,40)/t26-/m0/s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 611.83 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 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-sulfamoylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46889663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).