5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C20H24N4OS2 — CID 3713806

IUPAC5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESC=C(C)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C20H24N4OS2/c1-11(2)10-26-17-16-14-8-20(5,6)25-9-15(14)27-18(16)22-19(21-17)24-13(4)7-12(3)23-24/h7H,1,8-10H2,2-6H3
InChIKeyXPJINEYSLFHTDY-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.01
Rot. Bonds4

About 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 3713806) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID3713806
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESC=C(C)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C20H24N4OS2/c1-11(2)10-26-17-16-14-8-20(5,6)25-9-15(14)27-18(16)22-19(21-17)24-13(4)7-12(3)23-24/h7H,1,8-10H2,2-6H3
InChIKeyXPJINEYSLFHTDY-UHFFFAOYSA-N
XLogP5.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 3713806) is 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is C=C(C)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3.
What is the InChIKey of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is XPJINEYSLFHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-11(2)10-26-17-16-14-8-20(5,6)25-9-15(14)27-18(16)22-19(21-17)24-13(4)7-12(3)23-24/h7H,1,8-10H2,2-6H3.
What are the key properties of 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 400.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 3713806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).