2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

C22H25NO3S — CID 119184330

IUPAC2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCc1ccccc1C1CCN(C(=O)c2ccccc2SC(C)C(=O)O)CC1
InChIInChI=1S/C22H25NO3S/c1-15-7-3-4-8-18(15)17-11-13-23(14-12-17)21(24)19-9-5-6-10-20(19)27-16(2)22(25)26/h3-10,16-17H,11-14H2,1-2H3,(H,25,26)
InChIKeyPTHFICQZRPIQMZ-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.58
Rot. Bonds5

About 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 119184330) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
PubChem CID119184330
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCc1ccccc1C1CCN(C(=O)c2ccccc2SC(C)C(=O)O)CC1
InChIInChI=1S/C22H25NO3S/c1-15-7-3-4-8-18(15)17-11-13-23(14-12-17)21(24)19-9-5-6-10-20(19)27-16(2)22(25)26/h3-10,16-17H,11-14H2,1-2H3,(H,25,26)
InChIKeyPTHFICQZRPIQMZ-UHFFFAOYSA-N
XLogP4.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 97233707
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (CID 119184330) is 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is Cc1ccccc1C1CCN(C(=O)c2ccccc2SC(C)C(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is PTHFICQZRPIQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-15-7-3-4-8-18(15)17-11-13-23(14-12-17)21(24)19-9-5-6-10-20(19)27-16(2)22(25)26/h3-10,16-17H,11-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 383.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119184330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).