5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole

C14H10N2O4S — CID 9137704

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(COc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C14H10N2O4S/c1-2-12(21-5-1)14-15-13(20-16-14)7-17-9-3-4-10-11(6-9)19-8-18-10/h1-6H,7-8H2
InChIKeyUQHDAKGZSQWSMB-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.11
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 9137704) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID9137704
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(COc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C14H10N2O4S/c1-2-12(21-5-1)14-15-13(20-16-14)7-17-9-3-4-10-11(6-9)19-8-18-10/h1-6H,7-8H2
InChIKeyUQHDAKGZSQWSMB-UHFFFAOYSA-N
XLogP3.11
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
5-[(2-bromophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18775782
5-[(2-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718906
5-[(2,3-dichlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8515424
5-[(2-bromo-4-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8533692
5-[(2-chloro-4-fluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9138008
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38885147
5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 34655268
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99997359
[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine
CID 62450878

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole (CID 9137704) is 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole is c1csc(-c2noc(COc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is UQHDAKGZSQWSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-2-12(21-5-1)14-15-13(20-16-14)7-17-9-3-4-10-11(6-9)19-8-18-10/h1-6H,7-8H2.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 302.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 9137704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).