2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid

C15H20N2O3S — CID 61181332

IUPAC2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
SMILESCSc1cccc(NC(=O)N2CCCCC2CC(=O)O)c1
InChIInChI=1S/C15H20N2O3S/c1-21-13-7-4-5-11(9-13)16-15(20)17-8-3-2-6-12(17)10-14(18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyNEAVMUZYJSHSSS-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid

2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid (PubChem CID 61181332) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
PubChem CID61181332
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
SMILESCSc1cccc(NC(=O)N2CCCCC2CC(=O)O)c1
InChIInChI=1S/C15H20N2O3S/c1-21-13-7-4-5-11(9-13)16-15(20)17-8-3-2-6-12(17)10-14(18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyNEAVMUZYJSHSSS-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61189756
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61010111
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444509
(2R)-N-(3-methylsulfanylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
CID 95714212
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
2-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61194799
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid (CID 61181332) is 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid is CSc1cccc(NC(=O)N2CCCCC2CC(=O)O)c1.
What is the InChIKey of 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid?
The InChIKey is NEAVMUZYJSHSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-13-7-4-5-11(9-13)16-15(20)17-8-3-2-6-12(17)10-14(18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid?
2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61181332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).