(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

C18H26N2O2S — CID 97195010

IUPAC(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@H](C(=O)NCCSCc2ccccc2C)C1
InChIInChI=1S/C18H26N2O2S/c1-14-6-3-4-7-17(14)13-23-11-9-19-18(22)16-8-5-10-20(12-16)15(2)21/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyYGPKOFKYCQIOLR-MRXNPFEDSA-N
MW334.48 g/mol
LogP2.60
Rot. Bonds6

About (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 97195010) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID97195010
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@H](C(=O)NCCSCc2ccccc2C)C1
InChIInChI=1S/C18H26N2O2S/c1-14-6-3-4-7-17(14)13-23-11-9-19-18(22)16-8-5-10-20(12-16)15(2)21/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyYGPKOFKYCQIOLR-MRXNPFEDSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43917077
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 133267041
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
1-[(4-bromophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922978
(3R)-1-acetyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 94434549
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 154901383
1-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 47030902

Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 97195010) is (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is CC(=O)N1CCC[C@@H](C(=O)NCCSCc2ccccc2C)C1.
What is the InChIKey of (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is YGPKOFKYCQIOLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14-6-3-4-7-17(14)13-23-11-9-19-18(22)16-8-5-10-20(12-16)15(2)21/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 334.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 97195010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).