3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C32H35N3O4S — CID 118292168

IUPAC3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Cc2ccc(N3CCCC3=O)cc2)CC1C1CCCCC1
InChIInChI=1S/C32H35N3O4S/c36-29-12-7-17-34(29)25-15-13-22(14-16-25)19-33-20-27(23-8-3-1-4-9-23)35(30(37)21-33)26-18-28(40-31(26)32(38)39)24-10-5-2-6-11-24/h2,5-6,10-11,13-16,18,23,27H,1,3-4,7-9,12,17,19-21H2,(H,38,39)
InChIKeyOOWQMBVBNPKYBE-UHFFFAOYSA-N
MW557.72 g/mol
LogP6.04
Rot. Bonds7

About 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 118292168) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID118292168
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC Name3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Cc2ccc(N3CCCC3=O)cc2)CC1C1CCCCC1
InChIInChI=1S/C32H35N3O4S/c36-29-12-7-17-34(29)25-15-13-22(14-16-25)19-33-20-27(23-8-3-1-4-9-23)35(30(37)21-33)26-18-28(40-31(26)32(38)39)24-10-5-2-6-11-24/h2,5-6,10-11,13-16,18,23,27H,1,3-4,7-9,12,17,19-21H2,(H,38,39)
InChIKeyOOWQMBVBNPKYBE-UHFFFAOYSA-N
XLogP6.04
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 87310425
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 67208718
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
CID 67208717
3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 71235957
3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56645400
3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 77241229
5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid
CID 123852860
3-[2-cyclohexyl-4-[[6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 123719680
N-(1-benzylpyrrolidin-3-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17436953
3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 123535114
N-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17418131
N-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 41045423

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 118292168) is 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(Cc2ccc(N3CCCC3=O)cc2)CC1C1CCCCC1.
What is the InChIKey of 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is OOWQMBVBNPKYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c36-29-12-7-17-34(29)25-15-13-22(14-16-25)19-33-20-27(23-8-3-1-4-9-23)35(30(37)21-33)26-18-28(40-31(26)32(38)39)24-10-5-2-6-11-24/h2,5-6,10-11,13-16,18,23,27H,1,3-4,7-9,12,17,19-21H2,(H,38,39).
What are the key properties of 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 557.72 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 118292168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).