N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H26N2O2S — CID 42943937

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O2S/c1-25-18-9-7-17(8-10-18)22-14-16(13-19(22)23)20(24)21-12-11-15-5-3-2-4-6-15/h5,7-10,16H,2-4,6,11-14H2,1H3,(H,21,24)
InChIKeyWFOAEYSGNGEVSK-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.77
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42943937) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42943937
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O2S/c1-25-18-9-7-17(8-10-18)22-14-16(13-19(22)23)20(24)21-12-11-15-5-3-2-4-6-15/h5,7-10,16H,2-4,6,11-14H2,1H3,(H,21,24)
InChIKeyWFOAEYSGNGEVSK-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549662
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090579
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46684610
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188623
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188452
N,1-bis[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182291
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46321683
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29261393
1-(4-methylsulfanylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43050125
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42943937) is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WFOAEYSGNGEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-25-18-9-7-17(8-10-18)22-14-16(13-19(22)23)20(24)21-12-11-15-5-3-2-4-6-15/h5,7-10,16H,2-4,6,11-14H2,1H3,(H,21,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 358.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42943937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).