2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole

C18H14N2O5S — CID 2565296

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)OC[C@@H](CSc1nnc(-c3ccc4c(c3)OCO4)o1)O2
InChIInChI=1S/C18H14N2O5S/c1-2-4-15-13(3-1)21-8-12(24-15)9-26-18-20-19-17(25-18)11-5-6-14-16(7-11)23-10-22-14/h1-7,12H,8-10H2/t12-/m0/s1
InChIKeyAFIPIIHBOOGXEV-LBPRGKRZSA-N
MW370.39 g/mol
LogP3.40
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2565296) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2565296
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)OC[C@@H](CSc1nnc(-c3ccc4c(c3)OCO4)o1)O2
InChIInChI=1S/C18H14N2O5S/c1-2-4-15-13(3-1)21-8-12(24-15)9-26-18-20-19-17(25-18)11-5-6-14-16(7-11)23-10-22-14/h1-7,12H,8-10H2/t12-/m0/s1
InChIKeyAFIPIIHBOOGXEV-LBPRGKRZSA-N
XLogP3.40
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41183387
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine
CID 17439346
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
CID 2572662
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 18171357
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40647686
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2553663
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 18776208
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 2565296) is 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole is c1ccc2c(c1)OC[C@@H](CSc1nnc(-c3ccc4c(c3)OCO4)o1)O2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is AFIPIIHBOOGXEV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-2-4-15-13(3-1)21-8-12(24-15)9-26-18-20-19-17(25-18)11-5-6-14-16(7-11)23-10-22-14/h1-7,12H,8-10H2/t12-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 370.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2565296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).