1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone

C20H18N2O4S — CID 26412174

IUPAC1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCc3onc(-c4ccc5c(c4)OCO5)c3C2)cs1
InChIInChI=1S/C20H18N2O4S/c1-12(23)19-6-13(10-27-19)8-22-5-4-16-15(9-22)20(21-26-16)14-2-3-17-18(7-14)25-11-24-17/h2-3,6-7,10H,4-5,8-9,11H2,1H3
InChIKeyGSNIVKLXDJYCOY-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 26412174) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone
PubChem CID26412174
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCc3onc(-c4ccc5c(c4)OCO5)c3C2)cs1
InChIInChI=1S/C20H18N2O4S/c1-12(23)19-6-13(10-27-19)8-22-5-4-16-15(9-22)20(21-26-16)14-2-3-17-18(7-14)25-11-24-17/h2-3,6-7,10H,4-5,8-9,11H2,1H3
InChIKeyGSNIVKLXDJYCOY-UHFFFAOYSA-N
XLogP3.89
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone (CID 26412174) is 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCc3onc(-c4ccc5c(c4)OCO5)c3C2)cs1.
What is the InChIKey of 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is GSNIVKLXDJYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12(23)19-6-13(10-27-19)8-22-5-4-16-15(9-22)20(21-26-16)14-2-3-17-18(7-14)25-11-24-17/h2-3,6-7,10H,4-5,8-9,11H2,1H3.
What are the key properties of 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 382.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 26412174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).