5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide

C15H17N3O3S — CID 123166784

IUPAC5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1(S)CC(C)(C#N)C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C15H17N3O3S/c1-14(7-16)6-15(22,13(19)17-2)18-12(14)9-3-4-10-11(5-9)21-8-20-10/h3-5,12,18,22H,6,8H2,1-2H3,(H,17,19)
InChIKeyOUTPJKJRIVYTSX-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.35
Rot. Bonds2

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

5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide (PubChem CID 123166784) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
PubChem CID123166784
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1(S)CC(C)(C#N)C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C15H17N3O3S/c1-14(7-16)6-15(22,13(19)17-2)18-12(14)9-3-4-10-11(5-9)21-8-20-10/h3-5,12,18,22H,6,8H2,1-2H3,(H,17,19)
InChIKeyOUTPJKJRIVYTSX-UHFFFAOYSA-N
XLogP1.35
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
CID 142483222
(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
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
CID 116841966
N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide
CID 154999591
methyl [(3S,6S,7aR)-3-acetylsulfanyl-5-(1,3-benzodioxol-5-yl)-6-cyano-2,3,6-trimethyl-1,4-dioxo-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl]sulfanylformate
CID 159650867
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 147789384
(1S,3R,4R,7R)-4-(1,3-benzodioxol-5-yl)-3,11-dimethyl-6,10-dioxo-7-prop-1-en-2-yl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 155088251
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide (CID 123166784) is 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide is CNC(=O)C1(S)CC(C)(C#N)C(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is OUTPJKJRIVYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-14(7-16)6-15(22,13(19)17-2)18-12(14)9-3-4-10-11(5-9)21-8-20-10/h3-5,12,18,22H,6,8H2,1-2H3,(H,17,19).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123166784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).