5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide

C18H21N3O4S — CID 142483229

IUPAC5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)C1(SC(C)C=O)CC(C#N)C(c2ccc3c(c2)OCO3)N1C
InChIInChI=1S/C18H21N3O4S/c1-11(9-22)26-18(17(23)20-2)7-13(8-19)16(21(18)3)12-4-5-14-15(6-12)25-10-24-14/h4-6,9,11,13,16H,7,10H2,1-3H3,(H,20,23)
InChIKeyDFWQGLYVBAZESY-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.69
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide (PubChem CID 142483229) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
PubChem CID142483229
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)C1(SC(C)C=O)CC(C#N)C(c2ccc3c(c2)OCO3)N1C
InChIInChI=1S/C18H21N3O4S/c1-11(9-22)26-18(17(23)20-2)7-13(8-19)16(21(18)3)12-4-5-14-15(6-12)25-10-24-14/h4-6,9,11,13,16H,7,10H2,1-3H3,(H,20,23)
InChIKeyDFWQGLYVBAZESY-UHFFFAOYSA-N
XLogP1.69
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane
CID 142483248
5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
CID 142483222
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
CID 142483241
N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide
CID 154999591
5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
CID 123166784
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206
4-(1,3-benzodioxol-5-yl)-3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 3074794
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide (CID 142483229) is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide is CNC(=O)C1(SC(C)C=O)CC(C#N)C(c2ccc3c(c2)OCO3)N1C.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
The InChIKey is DFWQGLYVBAZESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11(9-22)26-18(17(23)20-2)7-13(8-19)16(21(18)3)12-4-5-14-15(6-12)25-10-24-14/h4-6,9,11,13,16H,7,10H2,1-3H3,(H,20,23).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142483229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).