2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile

C23H26N6OS — CID 22464842

IUPAC2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c23)C1
InChIInChI=1S/C23H26N6OS/c1-26-7-6-18-20(15-26)31-22-21(18)23(30)29(16-25-22)13-10-27-8-11-28(12-9-27)19-5-3-2-4-17(19)14-24/h2-5,16H,6-13,15H2,1H3
InChIKeyFREWUHPTJYJHEV-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.14
Rot. Bonds4

About 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile

2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 22464842) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID22464842
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c23)C1
InChIInChI=1S/C23H26N6OS/c1-26-7-6-18-20(15-26)31-22-21(18)23(30)29(16-25-22)13-10-27-8-11-28(12-9-27)19-5-3-2-4-17(19)14-24/h2-5,16H,6-13,15H2,1H3
InChIKeyFREWUHPTJYJHEV-UHFFFAOYSA-N
XLogP2.14
TPSA68.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile (CID 22464842) is 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile is CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c23)C1.
What is the InChIKey of 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is FREWUHPTJYJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-26-7-6-18-20(15-26)31-22-21(18)23(30)29(16-25-22)13-10-27-8-11-28(12-9-27)19-5-3-2-4-17(19)14-24/h2-5,16H,6-13,15H2,1H3.
What are the key properties of 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile?
2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 434.57 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 22464842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).