3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid

C26H32N2O3S2 — CID 87310425

IUPAC3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(SC2CCCC2)CC1C1CCCCC1
InChIInChI=1S/C26H32N2O3S2/c29-24-17-27(33-20-13-7-8-14-20)16-22(18-9-3-1-4-10-18)28(24)21-15-23(32-25(21)26(30)31)19-11-5-2-6-12-19/h2,5-6,11-12,15,18,20,22H,1,3-4,7-10,13-14,16-17H2,(H,30,31)
InChIKeyRTTIRBYWYUAMSF-UHFFFAOYSA-N
MW484.69 g/mol
LogP6.30
Rot. Bonds6

About 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid

3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid (PubChem CID 87310425) has the molecular formula C26H32N2O3S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
PubChem CID87310425
Molecular FormulaC26H32N2O3S2
Molecular Weight484.69 g/mol
Exact Mass484.19
IUPAC Name3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(SC2CCCC2)CC1C1CCCCC1
InChIInChI=1S/C26H32N2O3S2/c29-24-17-27(33-20-13-7-8-14-20)16-22(18-9-3-1-4-10-18)28(24)21-15-23(32-25(21)26(30)31)19-11-5-2-6-12-19/h2,5-6,11-12,15,18,20,22H,1,3-4,7-10,13-14,16-17H2,(H,30,31)
InChIKeyRTTIRBYWYUAMSF-UHFFFAOYSA-N
XLogP6.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2-cyclohexyl-4-(2-fluorophenyl)sulfanyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 87310424
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684717
3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 86684770
3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118292168
3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56644998
3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66684667
3-[2-cyclohexyl-4-[[6-(diethylamino)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 66683950
3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56645400
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
5-(4-tert-butylphenyl)-3-(2-cyclohexyl-6-oxopiperidin-1-yl)thiophene-2-carboxylic acid
CID 67208630
3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 159061851
5-(4-chlorophenyl)-3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]thiophene-2-carboxylic acid
CID 56645611

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid (CID 87310425) is 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(SC2CCCC2)CC1C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The InChIKey is RTTIRBYWYUAMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S2/c29-24-17-27(33-20-13-7-8-14-20)16-22(18-9-3-1-4-10-18)28(24)21-15-23(32-25(21)26(30)31)19-11-5-2-6-12-19/h2,5-6,11-12,15,18,20,22H,1,3-4,7-10,13-14,16-17H2,(H,30,31).
What are the key properties of 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid?
3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid has a molecular weight of 484.69 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-4-cyclopentylsulfanyl-6-oxopiperazin-1-yl)-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 87310425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).