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

C33H44N4O4S2 — CID 46237698

IUPACN-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
InChIInChI=1S/C33H44N4O4S2/c1-3-43(40,41)37-20-18-36(19-21-37)17-9-12-28(23-26-10-5-4-6-11-26)34-32(39)33(15-7-8-16-33)35-31(38)30-24-27-14-13-25(2)22-29(27)42-30/h4-6,10-11,13-14,22,24,28H,3,7-9,12,15-21,23H2,1-2H3,(H,34,39)(H,35,38)/t28-/m0/s1
InChIKeyXAIGFVDZYHHXQT-NDEPHWFRSA-N
MW624.87 g/mol
LogP4.73
Rot. Bonds12

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

N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 46237698) has the molecular formula C33H44N4O4S2 and a molecular weight of 624.87 g/mol. Its IUPAC name is N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID46237698
Molecular FormulaC33H44N4O4S2
Molecular Weight624.87 g/mol
Exact Mass624.28
IUPAC NameN-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
InChIInChI=1S/C33H44N4O4S2/c1-3-43(40,41)37-20-18-36(19-21-37)17-9-12-28(23-26-10-5-4-6-11-26)34-32(39)33(15-7-8-16-33)35-31(38)30-24-27-14-13-25(2)22-29(27)42-30/h4-6,10-11,13-14,22,24,28H,3,7-9,12,15-21,23H2,1-2H3,(H,34,39)(H,35,38)/t28-/m0/s1
InChIKeyXAIGFVDZYHHXQT-NDEPHWFRSA-N
XLogP4.73
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.87
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 46237698) is N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is CCS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1.
What is the InChIKey of N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XAIGFVDZYHHXQT-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H44N4O4S2/c1-3-43(40,41)37-20-18-36(19-21-37)17-9-12-28(23-26-10-5-4-6-11-26)34-32(39)33(15-7-8-16-33)35-31(38)30-24-27-14-13-25(2)22-29(27)42-30/h4-6,10-11,13-14,22,24,28H,3,7-9,12,15-21,23H2,1-2H3,(H,34,39)(H,35,38)/t28-/m0/s1.
What are the key properties of N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 624.87 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-5-(4-ethylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46237698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).