7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C22H26N6OS — CID 4907858

IUPAC7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCN(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C22H26N6OS/c1-22(2)12-16-17(13-23)19(24-15-8-6-5-7-9-15)28-20(18(16)14-29-22)25-26-21(28)30-11-10-27(3)4/h5-9,24H,10-12,14H2,1-4H3
InChIKeySQGNXGXWHBXQFX-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.85
Rot. Bonds6

About 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4907858) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4907858
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCN(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C22H26N6OS/c1-22(2)12-16-17(13-23)19(24-15-8-6-5-7-9-15)28-20(18(16)14-29-22)25-26-21(28)30-11-10-27(3)4/h5-9,24H,10-12,14H2,1-4H3
InChIKeySQGNXGXWHBXQFX-UHFFFAOYSA-N
XLogP3.85
TPSA78.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4907858) is 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.
What is the SMILES notation for 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CN(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is SQGNXGXWHBXQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-22(2)12-16-17(13-23)19(24-15-8-6-5-7-9-15)28-20(18(16)14-29-22)25-26-21(28)30-11-10-27(3)4/h5-9,24H,10-12,14H2,1-4H3.
What are the key properties of 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 422.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-5-[2-(dimethylamino)ethylsulfanyl]-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 4907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).