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

C21H18N4O4S — CID 25388136

IUPAC2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)n2)cc1
InChIInChI=1S/C21H18N4O4S/c1-2-13-7-9-14(10-8-13)19-22-18(29-25-19)12-30-21-24-23-20(28-21)17-11-26-15-5-3-4-6-16(15)27-17/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1
InChIKeyCZXOANAGGFABOI-KRWDZBQOSA-N
MW422.47 g/mol
LogP4.49
Rot. Bonds6

About 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

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 (PubChem CID 25388136) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID25388136
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)n2)cc1
InChIInChI=1S/C21H18N4O4S/c1-2-13-7-9-14(10-8-13)19-22-18(29-25-19)12-30-21-24-23-20(28-21)17-11-26-15-5-3-4-6-16(15)27-17/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1
InChIKeyCZXOANAGGFABOI-KRWDZBQOSA-N
XLogP4.49
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 41074381
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
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 25478093
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-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60585413
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17015658
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
CID 60602055
2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46825324
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
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-[(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-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(-c2noc(CSc3nnc([C@@H]4COc5ccccc5O4)o3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is CZXOANAGGFABOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-2-13-7-9-14(10-8-13)19-22-18(29-25-19)12-30-21-24-23-20(28-21)17-11-26-15-5-3-4-6-16(15)27-17/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 422.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).