2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide

C16H16N2O3S — CID 126777607

IUPAC2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESO=C(Nc1ccsc1)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3S/c19-16(17-12-5-7-22-9-12)18-6-1-2-13(18)11-3-4-14-15(8-11)21-10-20-14/h3-5,7-9,13H,1-2,6,10H2,(H,17,19)
InChIKeyUKZPDZDSOYPONF-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.85
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide

2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 126777607) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID126777607
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESO=C(Nc1ccsc1)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3S/c19-16(17-12-5-7-22-9-12)18-6-1-2-13(18)11-3-4-14-15(8-11)21-10-20-14/h3-5,7-9,13H,1-2,6,10H2,(H,17,19)
InChIKeyUKZPDZDSOYPONF-UHFFFAOYSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51694842
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
CID 50945546
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745
(2S)-2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxamide
CID 95312949
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125151627
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 51116442
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
CID 124838819
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide (CID 126777607) is 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide is O=C(Nc1ccsc1)N1CCCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is UKZPDZDSOYPONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-16(17-12-5-7-22-9-12)18-6-1-2-13(18)11-3-4-14-15(8-11)21-10-20-14/h3-5,7-9,13H,1-2,6,10H2,(H,17,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 126777607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).