1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

C15H20N2O3S — CID 122079098

IUPAC1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3S/c1-21-10-11-4-6-13(7-5-11)16-15(20)17-8-2-3-12(9-17)14(18)19/h4-7,12H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyHUIRIQIODLHBHA-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.88
Rot. Bonds4

About 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122079098) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122079098
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3S/c1-21-10-11-4-6-13(7-5-11)16-15(20)17-8-2-3-12(9-17)14(18)19/h4-7,12H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyHUIRIQIODLHBHA-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
CID 83967234
(3S)-1-[4-(methylsulfanylmethyl)benzoyl]-N-phenylpiperidine-3-carboxamide
CID 25401110
1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122085523
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122077559
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122079098) is 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is CSCc1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is HUIRIQIODLHBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-10-11-4-6-13(7-5-11)16-15(20)17-8-2-3-12(9-17)14(18)19/h4-7,12H,2-3,8-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122079098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).