N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide

C17H22N2O3S — CID 90567869

IUPACN-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CC(=O)N(C2CCOCC2)C1
InChIInChI=1S/C17H22N2O3S/c1-23-15-5-3-2-4-14(15)18-17(21)12-10-16(20)19(11-12)13-6-8-22-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,18,21)
InChIKeyKXTXTDGGECSICR-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.37
Rot. Bonds4

About N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide

N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 90567869) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID90567869
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CC(=O)N(C2CCOCC2)C1
InChIInChI=1S/C17H22N2O3S/c1-23-15-5-3-2-4-14(15)18-17(21)12-10-16(20)19(11-12)13-6-8-22-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,18,21)
InChIKeyKXTXTDGGECSICR-UHFFFAOYSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567947
N-(2-chloro-3-pyridinyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567997
1-cycloheptyl-N-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185559
(3R)-1-cyclohexyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40822798
1-cyclopentyl-N-[2-(morpholine-4-carbonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2959439
(3R)-N-[2-[(2R)-butan-2-yl]phenyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 9364707
(3R)-1-cyclopentyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364595
1-cyclopentyl-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17081472
1-(3-methylphenyl)-N-(2-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6491186
(3S)-1-cyclopentyl-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 51630288
N-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567907
N-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567994

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 90567869) is N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide is CSc1ccccc1NC(=O)C1CC(=O)N(C2CCOCC2)C1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KXTXTDGGECSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-23-15-5-3-2-4-14(15)18-17(21)12-10-16(20)19(11-12)13-6-8-22-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,18,21).
What are the key properties of N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide?
N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 90567869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).