6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

C21H19N7O3S — CID 2565583

IUPAC6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)n1
InChIInChI=1S/C21H19N7O3S/c1-2-12-5-3-4-6-14(12)23-20-25-17(24-19(22)26-20)10-32-21-28-27-18(31-21)13-7-8-15-16(9-13)30-11-29-15/h3-9H,2,10-11H2,1H3,(H3,22,23,24,25,26)
InChIKeyISOPKRJDNBYMMP-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.83
Rot. Bonds7

About 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2565583) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2565583
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)n1
InChIInChI=1S/C21H19N7O3S/c1-2-12-5-3-4-6-14(12)23-20-25-17(24-19(22)26-20)10-32-21-28-27-18(31-21)13-7-8-15-16(9-13)30-11-29-15/h3-9H,2,10-11H2,1H3,(H3,22,23,24,25,26)
InChIKeyISOPKRJDNBYMMP-UHFFFAOYSA-N
XLogP3.83
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 46531172
6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374787
6-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374873
6-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631405
6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1276590
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2606773
6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 17466513
6-(cyclopentylsulfanylmethyl)-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 8763671
2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8849942
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 7651060
6-[[1-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 25375679
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
CID 2572662

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (CID 2565583) is 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)n1.
What is the InChIKey of 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ISOPKRJDNBYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-2-12-5-3-4-6-14(12)23-20-25-17(24-19(22)26-20)10-32-21-28-27-18(31-21)13-7-8-15-16(9-13)30-11-29-15/h3-9H,2,10-11H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 449.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2565583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).