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

C17H26N2OS — CID 99970102

IUPAC(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1cccc(CSCCNC(=O)[C@@H]2CCCN(C)C2)c1
InChIInChI=1S/C17H26N2OS/c1-14-5-3-6-15(11-14)13-21-10-8-18-17(20)16-7-4-9-19(2)12-16/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,18,20)/t16-/m1/s1
InChIKeyOTKSIZGXBYQVCL-MRXNPFEDSA-N
MW306.47 g/mol
LogP2.69
Rot. Bonds6

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

(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 99970102) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID99970102
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1cccc(CSCCNC(=O)[C@@H]2CCCN(C)C2)c1
InChIInChI=1S/C17H26N2OS/c1-14-5-3-6-15(11-14)13-21-10-8-18-17(20)16-7-4-9-19(2)12-16/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,18,20)/t16-/m1/s1
InChIKeyOTKSIZGXBYQVCL-MRXNPFEDSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.69
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

(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124
(3R)-3-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 97145050
1-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 132650320
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
N-(2-aminoethyl)-1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480953
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
3-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-1,3-dicarboxamide
CID 70742198
1-(4-methoxyphenyl)sulfonyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100654853
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100685022

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 99970102) is (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is Cc1cccc(CSCCNC(=O)[C@@H]2CCCN(C)C2)c1.
What is the InChIKey of (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is OTKSIZGXBYQVCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14-5-3-6-15(11-14)13-21-10-8-18-17(20)16-7-4-9-19(2)12-16/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,18,20)/t16-/m1/s1.
What are the key properties of (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
(3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 306.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 99970102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).