2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole

C24H19FN2O4S — CID 60585413

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(COc2ccc(CSc3nnc(C4COc5ccccc5O4)o3)cc2)cc1
InChIInChI=1S/C24H19FN2O4S/c25-18-9-5-16(6-10-18)13-28-19-11-7-17(8-12-19)15-32-24-27-26-23(31-24)22-14-29-20-3-1-2-4-21(20)30-22/h1-12,22H,13-15H2
InChIKeyKVXKZZZQULPBPH-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.59
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 60585413) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID60585413
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(COc2ccc(CSc3nnc(C4COc5ccccc5O4)o3)cc2)cc1
InChIInChI=1S/C24H19FN2O4S/c25-18-9-5-16(6-10-18)13-28-19-11-7-17(8-12-19)15-32-24-27-26-23(31-24)22-14-29-20-3-1-2-4-21(20)30-22/h1-12,22H,13-15H2
InChIKeyKVXKZZZQULPBPH-UHFFFAOYSA-N
XLogP5.59
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209163
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 25388136
2-[2-(2,2-difluoroethoxy)ethylsulfanyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 100632728
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43952803
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 43050983
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135875781
3-[[5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60585460
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209183

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 60585413) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(COc2ccc(CSc3nnc(C4COc5ccccc5O4)o3)cc2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KVXKZZZQULPBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c25-18-9-5-16(6-10-18)13-28-19-11-7-17(8-12-19)15-32-24-27-26-23(31-24)22-14-29-20-3-1-2-4-21(20)30-22/h1-12,22H,13-15H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 450.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 60585413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).