6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C34H44F3N5O6S2 — CID 46236652

IUPAC6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43N5O4S2.C2HF3O2/c1-24-12-13-26-23-29(42-28(26)21-24)30(38)35-32(14-6-7-15-32)31(39)34-27(22-25-9-4-3-5-10-25)11-8-16-36-17-19-37(20-18-36)43(40,41)33-2;3-2(4,5)1(6)7/h3-5,9-10,12-13,21,23,27,33H,6-8,11,14-20,22H2,1-2H3,(H,34,39)(H,35,38);(H,6,7)/t27-;/m0./s1
InChIKeyWATJWCSHUYNOCY-YCBFMBTMSA-N
MW739.88 g/mol
LogP4.48
Rot. Bonds12

About 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46236652) has the molecular formula C34H44F3N5O6S2 and a molecular weight of 739.88 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46236652
Molecular FormulaC34H44F3N5O6S2
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43N5O4S2.C2HF3O2/c1-24-12-13-26-23-29(42-28(26)21-24)30(38)35-32(14-6-7-15-32)31(39)34-27(22-25-9-4-3-5-10-25)11-8-16-36-17-19-37(20-18-36)43(40,41)33-2;3-2(4,5)1(6)7/h3-5,9-10,12-13,21,23,27,33H,6-8,11,14-20,22H2,1-2H3,(H,34,39)(H,35,38);(H,6,7)/t27-;/m0./s1
InChIKeyWATJWCSHUYNOCY-YCBFMBTMSA-N
XLogP4.48
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.88
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46236652) is 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WATJWCSHUYNOCY-YCBFMBTMSA-N. The full InChI is InChI=1S/C32H43N5O4S2.C2HF3O2/c1-24-12-13-26-23-29(42-28(26)21-24)30(38)35-32(14-6-7-15-32)31(39)34-27(22-25-9-4-3-5-10-25)11-8-16-36-17-19-37(20-18-36)43(40,41)33-2;3-2(4,5)1(6)7/h3-5,9-10,12-13,21,23,27,33H,6-8,11,14-20,22H2,1-2H3,(H,34,39)(H,35,38);(H,6,7)/t27-;/m0./s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 739.88 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2S)-5-[4-(methylsulfamoyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46236652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).