4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C23H26N6O2S — CID 42947980

IUPAC4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCC(C)c1noc(C(C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)n1
InChIInChI=1S/C23H26N6O2S/c1-14(2)19-24-21(31-27-19)15(3)32-23-25-20-18(17-12-8-5-9-13-28(17)23)22(30)29(26-20)16-10-6-4-7-11-16/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3
InChIKeyYGCBCGWDUZXXTQ-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.62
Rot. Bonds5

About 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 42947980) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID42947980
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCC(C)c1noc(C(C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)n1
InChIInChI=1S/C23H26N6O2S/c1-14(2)19-24-21(31-27-19)15(3)32-23-25-20-18(17-12-8-5-9-13-28(17)23)22(30)29(26-20)16-10-6-4-7-11-16/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3
InChIKeyYGCBCGWDUZXXTQ-UHFFFAOYSA-N
XLogP4.62
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 42947980) is 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.
What is the SMILES notation for 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is CC(C)c1noc(C(C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)n1.
What is the InChIKey of 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is YGCBCGWDUZXXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14(2)19-24-21(31-27-19)15(3)32-23-25-20-18(17-12-8-5-9-13-28(17)23)22(30)29(26-20)16-10-6-4-7-11-16/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3.
What are the key properties of 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 450.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 42947980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).