5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C22H25N3S — CID 11837655

IUPAC5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCC(C)(C)c1ccc(CSc2nc3c(cc2C#N)N2CCC3CC2)cc1
InChIInChI=1S/C22H25N3S/c1-22(2,3)18-6-4-15(5-7-18)14-26-21-17(13-23)12-19-20(24-21)16-8-10-25(19)11-9-16/h4-7,12,16H,8-11,14H2,1-3H3
InChIKeyDKQRAMHMXQLKGW-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.24
Rot. Bonds3

About 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 11837655) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID11837655
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCC(C)(C)c1ccc(CSc2nc3c(cc2C#N)N2CCC3CC2)cc1
InChIInChI=1S/C22H25N3S/c1-22(2,3)18-6-4-15(5-7-18)14-26-21-17(13-23)12-19-20(24-21)16-8-10-25(19)11-9-16/h4-7,12,16H,8-11,14H2,1-3H3
InChIKeyDKQRAMHMXQLKGW-UHFFFAOYSA-N
XLogP5.24
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 11837655) is 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is CC(C)(C)c1ccc(CSc2nc3c(cc2C#N)N2CCC3CC2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is DKQRAMHMXQLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-22(2,3)18-6-4-15(5-7-18)14-26-21-17(13-23)12-19-20(24-21)16-8-10-25(19)11-9-16/h4-7,12,16H,8-11,14H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 363.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 11837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).