1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid

C20H21NO3S — CID 45433466

IUPAC1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCSc1ccccc1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H21NO3S/c1-25-17-10-6-5-9-16(17)18(22)21-13-11-20(12-14-21,19(23)24)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyREJHKABBBJXDNS-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.67
Rot. Bonds4

About 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid

1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45433466) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID45433466
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCSc1ccccc1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H21NO3S/c1-25-17-10-6-5-9-16(17)18(22)21-13-11-20(12-14-21,19(23)24)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyREJHKABBBJXDNS-UHFFFAOYSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic 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

4-ethyl-1-(2-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 63125322
[4-methyl-4-(methylamino)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 115304551
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
1-(2,5-dichlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433248
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
1-(1,3-dimethylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 75513234
(2-methylsulfanylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 18106500
1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
CID 91943939
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
CID 46420789

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid (CID 45433466) is 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid is CSc1ccccc1C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is REJHKABBBJXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-25-17-10-6-5-9-16(17)18(22)21-13-11-20(12-14-21,19(23)24)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,23,24).
What are the key properties of 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45433466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).