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

C18H16N2O3S — CID 2572662

IUPAC2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CCCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-2-5-13(6-3-1)7-4-10-24-18-20-19-17(23-18)14-8-9-15-16(11-14)22-12-21-15/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyUQQNTEHXHUJTPJ-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.19
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole (PubChem CID 2572662) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
PubChem CID2572662
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CCCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-2-5-13(6-3-1)7-4-10-24-18-20-19-17(23-18)14-8-9-15-16(11-14)22-12-21-15/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyUQQNTEHXHUJTPJ-UHFFFAOYSA-N
XLogP4.19
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 2565296
2-(1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 4780519
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 18776208
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 9361777
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2553663
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-benzyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4841614
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41193135

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole (CID 2572662) is 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole is c1ccc(CCCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is UQQNTEHXHUJTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-5-13(6-3-1)7-4-10-24-18-20-19-17(23-18)14-8-9-15-16(11-14)22-12-21-15/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 340.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2572662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).