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

C20H26N2O2S — CID 24978736

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1
InChIInChI=1S/C20H26N2O2S/c1-25-18-9-5-8-17(13-18)22-14-16(12-19(22)23)20(24)21-11-10-15-6-3-2-4-7-15/h5-6,8-9,13,16H,2-4,7,10-12,14H2,1H3,(H,21,24)
InChIKeyBZFQPGKUGMWYKS-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.77
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24978736) 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-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24978736
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1
InChIInChI=1S/C20H26N2O2S/c1-25-18-9-5-8-17(13-18)22-14-16(12-19(22)23)20(24)21-11-10-15-6-3-2-4-7-15/h5-6,8-9,13,16H,2-4,7,10-12,14H2,1H3,(H,21,24)
InChIKeyBZFQPGKUGMWYKS-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

CID 16290201
CID 16290201
CID 24819833
CID 24819833
CID 24980986
CID 24980986
CID 24982362
CID 24982362
CID 18079666
CID 18079666
CID 18104543
CID 18104543
CID 2975624
CID 2975624
CID 654468
CID 654468
CID 2998754
CID 2998754
CID 767720
CID 767720
CID 24981501
CID 24981501
CID 24981556
CID 24981556

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24978736) is N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BZFQPGKUGMWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-25-18-9-5-8-17(13-18)22-14-16(12-19(22)23)20(24)21-11-10-15-6-3-2-4-7-15/h5-6,8-9,13,16H,2-4,7,10-12,14H2,1H3,(H,21,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-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-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24978736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).