1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid

C14H18N2O3S — CID 43318366

IUPAC1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCSc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O3S/c1-20-12-6-2-5-11(8-12)15-14(19)16-7-3-4-10(9-16)13(17)18/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeySPTJOTPXXGRYPD-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.74
Rot. Bonds3

About 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 43318366) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID43318366
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCSc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O3S/c1-20-12-6-2-5-11(8-12)15-14(19)16-7-3-4-10(9-16)13(17)18/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeySPTJOTPXXGRYPD-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
3-(2-methoxybenzoyl)-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 45228536
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938
1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 42456207
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63123386

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 43318366) is 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid is CSc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SPTJOTPXXGRYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-12-6-2-5-11(8-12)15-14(19)16-7-3-4-10(9-16)13(17)18/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43318366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).