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

C16H20N2O4S — CID 119179243

IUPAC2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(C(N)=O)CC1)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-10(16(21)22)23-13-5-3-2-4-12(13)15(20)18-8-6-11(7-9-18)14(17)19/h2-5,10-11H,6-9H2,1H3,(H2,17,19)(H,21,22)
InChIKeyCQAXRVIFRIUXFH-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.59
Rot. Bonds5

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

2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 119179243) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID119179243
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(C(N)=O)CC1)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-10(16(21)22)23-13-5-3-2-4-12(13)15(20)18-8-6-11(7-9-18)14(17)19/h2-5,10-11H,6-9H2,1H3,(H2,17,19)(H,21,22)
InChIKeyCQAXRVIFRIUXFH-UHFFFAOYSA-N
XLogP1.59
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 75416021
methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (CID 119179243) is 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N1CCC(C(N)=O)CC1)C(=O)O.
What is the InChIKey of 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is CQAXRVIFRIUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(16(21)22)23-13-5-3-2-4-12(13)15(20)18-8-6-11(7-9-18)14(17)19/h2-5,10-11H,6-9H2,1H3,(H2,17,19)(H,21,22).
What are the key properties of 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 336.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119179243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).