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

C17H12N4O4S2 — CID 55593098

IUPAC2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc(-c2cccs2)no1
InChIInChI=1S/C17H12N4O4S2/c1-9(15-18-14(21-25-15)13-3-2-6-26-13)27-17-20-19-16(24-17)10-4-5-11-12(7-10)23-8-22-11/h2-7,9H,8H2,1H3
InChIKeyCVYODTBJBKFUQZ-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.43
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 55593098) has the molecular formula C17H12N4O4S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID55593098
Molecular FormulaC17H12N4O4S2
Molecular Weight400.44 g/mol
Exact Mass400.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc(-c2cccs2)no1
InChIInChI=1S/C17H12N4O4S2/c1-9(15-18-14(21-25-15)13-3-2-6-26-13)27-17-20-19-16(24-17)10-4-5-11-12(7-10)23-8-22-11/h2-7,9H,8H2,1H3
InChIKeyCVYODTBJBKFUQZ-UHFFFAOYSA-N
XLogP4.43
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46544298
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 17400752
5-[(1R)-1-(4-methoxyphenyl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33298119
6-chloro-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 55640401
2-(furan-2-yl)-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 42886296
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 51078417
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 9361809
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2120565
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17394352
5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33291063

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole (CID 55593098) is 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole is CC(Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc(-c2cccs2)no1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is CVYODTBJBKFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S2/c1-9(15-18-14(21-25-15)13-3-2-6-26-13)27-17-20-19-16(24-17)10-4-5-11-12(7-10)23-8-22-11/h2-7,9H,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 400.44 g/mol, XLogP of 4.43, 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-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55593098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).