3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid

C16H22N2O3S — CID 74234190

IUPAC3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid
SMILESCSCCN1CCC(NC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3S/c1-22-10-9-18-7-5-14(6-8-18)17-15(19)12-3-2-4-13(11-12)16(20)21/h2-4,11,14H,5-10H2,1H3,(H,17,19)(H,20,21)
InChIKeyJRMLJODKIFTZBN-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.94
Rot. Bonds6

About 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid

3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid (PubChem CID 74234190) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid
PubChem CID74234190
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid
SMILESCSCCN1CCC(NC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3S/c1-22-10-9-18-7-5-14(6-8-18)17-15(19)12-3-2-4-13(11-12)16(20)21/h2-4,11,14H,5-10H2,1H3,(H,17,19)(H,20,21)
InChIKeyJRMLJODKIFTZBN-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]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

Related Compounds

3-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 17249825
3-hydroxy-N-(1-propylpiperidin-4-yl)benzamide
CID 60664742
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide
CID 131915877
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 71784695
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
3-propan-2-yloxy-N-(1-propylpiperidin-4-yl)benzamide
CID 17249842
4-methyl-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 137345564
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261
2-[3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoylamino]phenyl]acetamide
CID 74232170
3-(dimethylsulfamoyl)-N-(1-propylpiperidin-4-yl)benzamide
CID 9264466

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid (CID 74234190) is 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid is CSCCN1CCC(NC(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid?
The InChIKey is JRMLJODKIFTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22-10-9-18-7-5-14(6-8-18)17-15(19)12-3-2-4-13(11-12)16(20)21/h2-4,11,14H,5-10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid?
3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid has a molecular weight of 322.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylsulfanylethyl)piperidin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 74234190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).