3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid

C20H24N2O3S — CID 169429159

IUPAC3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1C1CCCCC1
InChIInChI=1S/C20H24N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h4-5,8-9,14,16-17,19H,1-3,6-7,10,12H2,(H,22,23)(H,24,25)
InChIKeyOTOPSDLCDIFYSH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.80
Rot. Bonds5

About 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 169429159) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID169429159
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1C1CCCCC1
InChIInChI=1S/C20H24N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h4-5,8-9,14,16-17,19H,1-3,6-7,10,12H2,(H,22,23)(H,24,25)
InChIKeyOTOPSDLCDIFYSH-UHFFFAOYSA-N
XLogP3.80
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid (CID 169429159) is 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1C1CCCCC1.
What is the InChIKey of 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is OTOPSDLCDIFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h4-5,8-9,14,16-17,19H,1-3,6-7,10,12H2,(H,22,23)(H,24,25).
What are the key properties of 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 372.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-cyclohexyl-6-oxopiperidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).