1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid

C16H22N2O3S — CID 122006136

IUPAC1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCSc1cc(C)ccc1CNC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O3S/c1-11-5-6-12(14(8-11)22-2)9-17-16(21)18-7-3-4-13(10-18)15(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAJBBORDQSJGGDV-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.72
Rot. Bonds4

About 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid

1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122006136) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122006136
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCSc1cc(C)ccc1CNC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O3S/c1-11-5-6-12(14(8-11)22-2)9-17-16(21)18-7-3-4-13(10-18)15(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAJBBORDQSJGGDV-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
(3aS,6aR)-2-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006139
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81123402
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473
(3S)-N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 42363244
N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45183967
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122004638
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122077985

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122006136) is 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid is CSc1cc(C)ccc1CNC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is AJBBORDQSJGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11-5-6-12(14(8-11)22-2)9-17-16(21)18-7-3-4-13(10-18)15(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122006136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).