1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid

C20H22N2O3S — CID 122001277

IUPAC1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S/c23-19(24)15-10-12-22(13-11-15)20(25)21-14-16-6-4-5-9-18(16)26-17-7-2-1-3-8-17/h1-9,15H,10-14H2,(H,21,25)(H,23,24)
InChIKeyADCGQUOEXJXXEX-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.84
Rot. Bonds5

About 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid

1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122001277) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122001277
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S/c23-19(24)15-10-12-22(13-11-15)20(25)21-14-16-6-4-5-9-18(16)26-17-7-2-1-3-8-17/h1-9,15H,10-14H2,(H,21,25)(H,23,24)
InChIKeyADCGQUOEXJXXEX-UHFFFAOYSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078037
1-(pyridin-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 43318535
1-[[2-(3-methylphenoxy)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001141
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-[[4-[(2-fluorophenyl)methoxy]phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122010210
(2S,4S)-2-methyl-N-[(2-phenylsulfanylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120631432
1-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122000164
N-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110894603
1-(2-phenoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 122002152
1-[(2,6-dimethoxy-3-pyridinyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122014882
1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001134
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106005646

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid (CID 122001277) is 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)NCc2ccccc2Sc2ccccc2)CC1.
What is the InChIKey of 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is ADCGQUOEXJXXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-19(24)15-10-12-22(13-11-15)20(25)21-14-16-6-4-5-9-18(16)26-17-7-2-1-3-8-17/h1-9,15H,10-14H2,(H,21,25)(H,23,24).
What are the key properties of 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid?
1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122001277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).