N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide

C15H22N2OS — CID 119271907

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCCN2)cc1
InChIInChI=1S/C15H22N2OS/c1-12-4-6-13(7-5-12)11-19-10-9-17-15(18)14-3-2-8-16-14/h4-7,14,16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyAMMUZJHZNBYJNE-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.10
Rot. Bonds6

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 119271907) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID119271907
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCCN2)cc1
InChIInChI=1S/C15H22N2OS/c1-12-4-6-13(7-5-12)11-19-10-9-17-15(18)14-3-2-8-16-14/h4-7,14,16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyAMMUZJHZNBYJNE-UHFFFAOYSA-N
XLogP2.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-[2-(3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 83632123
N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119266831
methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320156
(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 11725207
(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride
CID 120919526
N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103950540
N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82495808
N-(2-phenylsulfanylethyl)pyrrolidine-2-carboxamide
CID 60717864
N-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxamide
CID 119266821
(2S)-N-[2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263955
N-[3-(4-methylphenoxy)propyl]piperidine-2-carboxamide
CID 119308262

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide (CID 119271907) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(CSCCNC(=O)C2CCCN2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is AMMUZJHZNBYJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12-4-6-13(7-5-12)11-19-10-9-17-15(18)14-3-2-8-16-14/h4-7,14,16H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 278.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119271907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).