3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one

C20H28N2O2S — CID 86938919

IUPAC3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCCSC1CCCCN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C20H28N2O2S/c1-3-25-17-6-4-5-12-21(14-17)19(23)18-11-13-22(20(18)24)16-9-7-15(2)8-10-16/h7-10,17-18H,3-6,11-14H2,1-2H3
InChIKeyPIFFGJMEUTVUOW-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.48
Rot. Bonds4

About 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one

3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 86938919) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID86938919
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCCSC1CCCCN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C20H28N2O2S/c1-3-25-17-6-4-5-12-21(14-17)19(23)18-11-13-22(20(18)24)16-9-7-15(2)8-10-16/h7-10,17-18H,3-6,11-14H2,1-2H3
InChIKeyPIFFGJMEUTVUOW-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124694731
3-[4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95622851
1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 166410956
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621
(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703381
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 166214093
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127
(3-ethylsulfanylazepan-1-yl)-piperidin-3-ylmethanone
CID 119323611

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one (CID 86938919) is 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one is CCSC1CCCCN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)C1.
What is the InChIKey of 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is PIFFGJMEUTVUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-3-25-17-6-4-5-12-21(14-17)19(23)18-11-13-22(20(18)24)16-9-7-15(2)8-10-16/h7-10,17-18H,3-6,11-14H2,1-2H3.
What are the key properties of 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one?
3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 360.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 86938919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).