2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

C22H25NO3S — CID 120549987

IUPAC2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(C)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H25NO3S/c1-16(21(25)26)27-19-11-7-6-10-18(19)20(24)23-14-12-22(2,13-15-23)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,25,26)
InChIKeyHBGDFLJCXFJYCR-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.45
Rot. Bonds5

About 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 120549987) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID120549987
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(C)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H25NO3S/c1-16(21(25)26)27-19-11-7-6-10-18(19)20(24)23-14-12-22(2,13-15-23)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,25,26)
InChIKeyHBGDFLJCXFJYCR-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
CID 122065781
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-(3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185511
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028
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-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
1-(2-methylsulfanylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433466
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (CID 120549987) is 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N1CCC(C)(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is HBGDFLJCXFJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-16(21(25)26)27-19-11-7-6-10-18(19)20(24)23-14-12-22(2,13-15-23)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 383.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120549987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).