5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C17H16N2O3S2 — CID 34655268

IUPAC5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(CCCSc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C17H16N2O3S2/c1-3-15(24-10-1)17-18-16(22-19-17)4-2-9-23-12-5-6-13-14(11-12)21-8-7-20-13/h1,3,5-6,10-11H,2,4,7-9H2
InChIKeyVGJZZXLQPVAKDZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.29
Rot. Bonds6

About 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 34655268) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID34655268
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(CCCSc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C17H16N2O3S2/c1-3-15(24-10-1)17-18-16(22-19-17)4-2-9-23-12-5-6-13-14(11-12)21-8-7-20-13/h1,3,5-6,10-11H,2,4,7-9H2
InChIKeyVGJZZXLQPVAKDZ-UHFFFAOYSA-N
XLogP4.29
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38885147
5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9137704
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
N-(2-thiophen-2-ylethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24562899
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55862732
4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanal
CID 130369057
3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 35520303
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 47016364
5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583186
3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline
CID 61036000
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 34655268) is 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is c1csc(-c2noc(CCCSc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is VGJZZXLQPVAKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-3-15(24-10-1)17-18-16(22-19-17)4-2-9-23-12-5-6-13-14(11-12)21-8-7-20-13/h1,3,5-6,10-11H,2,4,7-9H2.
What are the key properties of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 360.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 34655268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).