2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole

C16H10N4O4S2 — CID 17394352

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1cc(-c2noc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)cs1
InChIInChI=1S/C16H10N4O4S2/c1-2-11-12(22-8-21-11)5-9(1)15-18-19-16(23-15)26-7-13-17-14(20-24-13)10-3-4-25-6-10/h1-6H,7-8H2
InChIKeyDEHANBYDKYNMBW-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.87
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 17394352) has the molecular formula C16H10N4O4S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID17394352
Molecular FormulaC16H10N4O4S2
Molecular Weight386.41 g/mol
Exact Mass386.01
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1cc(-c2noc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)cs1
InChIInChI=1S/C16H10N4O4S2/c1-2-11-12(22-8-21-11)5-9(1)15-18-19-16(23-15)26-7-13-17-14(20-24-13)10-3-4-25-6-10/h1-6H,7-8H2
InChIKeyDEHANBYDKYNMBW-UHFFFAOYSA-N
XLogP3.87
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8743189
2-(2-methylphenyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8889827
2-(methylsulfanylmethyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18129305
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 37286339
5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 166220123
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 172796336
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290391
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
2-pyridin-3-yl-5-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290445
10-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29201816
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 17394352) is 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole is c1cc(-c2noc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)cs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is DEHANBYDKYNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S2/c1-2-11-12(22-8-21-11)5-9(1)15-18-19-16(23-15)26-7-13-17-14(20-24-13)10-3-4-25-6-10/h1-6H,7-8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 386.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17394352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).