4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile

C22H24N6OS — CID 46864478

IUPAC4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CSCCN43)CC2)cc1
InChIInChI=1S/C22H24N6OS/c23-12-16-1-3-18(4-2-16)27-7-5-26(6-8-27)14-17-11-19-21(24-13-17)28-9-10-30-15-20(28)22(29)25-19/h1-4,11,13,20H,5-10,14-15H2,(H,25,29)/t20-/m0/s1
InChIKeyMOKDCYQYOGLLTO-FQEVSTJZSA-N
MW420.54 g/mol
LogP2.15
Rot. Bonds3

About 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile

4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 46864478) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID46864478
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CSCCN43)CC2)cc1
InChIInChI=1S/C22H24N6OS/c23-12-16-1-3-18(4-2-16)27-7-5-26(6-8-27)14-17-11-19-21(24-13-17)28-9-10-30-15-20(28)22(29)25-19/h1-4,11,13,20H,5-10,14-15H2,(H,25,29)/t20-/m0/s1
InChIKeyMOKDCYQYOGLLTO-FQEVSTJZSA-N
XLogP2.15
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile (CID 46864478) is 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CSCCN43)CC2)cc1.
What is the InChIKey of 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is MOKDCYQYOGLLTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N6OS/c23-12-16-1-3-18(4-2-16)27-7-5-26(6-8-27)14-17-11-19-21(24-13-17)28-9-10-30-15-20(28)22(29)25-19/h1-4,11,13,20H,5-10,14-15H2,(H,25,29)/t20-/m0/s1.
What are the key properties of 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile?
4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 420.54 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 46864478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).