5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide

C18H24N2O4S — CID 142483241

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)C1(SC(C)C=O)CCC(c2ccc3c(c2)OCCO3)N1C
InChIInChI=1S/C18H24N2O4S/c1-12(11-21)25-18(17(22)19-2)7-6-14(20(18)3)13-4-5-15-16(10-13)24-9-8-23-15/h4-5,10-12,14H,6-9H2,1-3H3,(H,19,22)
InChIKeyMQAVSSHQQBPYFL-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.99
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide (PubChem CID 142483241) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
PubChem CID142483241
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)C1(SC(C)C=O)CCC(c2ccc3c(c2)OCCO3)N1C
InChIInChI=1S/C18H24N2O4S/c1-12(11-21)25-18(17(22)19-2)7-6-14(20(18)3)13-4-5-15-16(10-13)24-9-8-23-15/h4-5,10-12,14H,6-9H2,1-3H3,(H,19,22)
InChIKeyMQAVSSHQQBPYFL-UHFFFAOYSA-N
XLogP1.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide;ethane
CID 142483248
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119687443
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]propane-2-sulfonamide
CID 90609074
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24576156
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfanyl)amino]-N-methylpropanamide
CID 164912280
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 113198614
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 124728540
2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 24670726

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide (CID 142483241) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide is CNC(=O)C1(SC(C)C=O)CCC(c2ccc3c(c2)OCCO3)N1C.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
The InChIKey is MQAVSSHQQBPYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12(11-21)25-18(17(22)19-2)7-6-14(20(18)3)13-4-5-15-16(10-13)24-9-8-23-15/h4-5,10-12,14H,6-9H2,1-3H3,(H,19,22).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142483241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).