2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C19H18N2O4S — CID 51209163

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCCSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C19H18N2O4S/c1-13-6-8-14(9-7-13)22-10-11-26-19-21-20-18(25-19)17-12-23-15-4-2-3-5-16(15)24-17/h2-9,17H,10-12H2,1H3
InChIKeyKOPBETSRHZFFDC-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.06
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 51209163) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID51209163
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(OCCSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C19H18N2O4S/c1-13-6-8-14(9-7-13)22-10-11-26-19-21-20-18(25-19)17-12-23-15-4-2-3-5-16(15)24-17/h2-9,17H,10-12H2,1H3
InChIKeyKOPBETSRHZFFDC-UHFFFAOYSA-N
XLogP4.06
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.06
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

2-[2-(2,2-difluoroethoxy)ethylsulfanyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 100632728
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60585413
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 55833708
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 46824830
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-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 124819616
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93235920
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952811

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 51209163) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(OCCSc2nnc(C3COc4ccccc4O3)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KOPBETSRHZFFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13-6-8-14(9-7-13)22-10-11-26-19-21-20-18(25-19)17-12-23-15-4-2-3-5-16(15)24-17/h2-9,17H,10-12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 370.43 g/mol, XLogP of 4.06, 6 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-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51209163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).