4-[3-methyl-4-[(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

C23H26N6OS — CID 76760519

IUPAC4-[3-methyl-4-[(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
SMILESCC1CN(c2ccc(C#N)cc2)CCN1Cc1cnc2c(c1)NC(=O)C1CSCCN21
InChIInChI=1S/C23H26N6OS/c1-16-13-28(19-4-2-17(11-24)3-5-19)7-6-27(16)14-18-10-20-22(25-12-18)29-8-9-31-15-21(29)23(30)26-20/h2-5,10,12,16,21H,6-9,13-15H2,1H3,(H,26,30)
InChIKeyYDFHXXPSBXGPSG-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.54
Rot. Bonds3

About 4-[3-methyl-4-[(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-[3-methyl-4-[(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 76760519) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[3-methyl-4-[(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-[3-methyl-4-[(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 CID76760519
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name4-[3-methyl-4-[(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
SMILESCC1CN(c2ccc(C#N)cc2)CCN1Cc1cnc2c(c1)NC(=O)C1CSCCN21
InChIInChI=1S/C23H26N6OS/c1-16-13-28(19-4-2-17(11-24)3-5-19)7-6-27(16)14-18-10-20-22(25-12-18)29-8-9-31-15-21(29)23(30)26-20/h2-5,10,12,16,21H,6-9,13-15H2,1H3,(H,26,30)
InChIKeyYDFHXXPSBXGPSG-UHFFFAOYSA-N
XLogP2.54
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-methyl-4-[(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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Launch Full Analysis

Related Compounds

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
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile
CID 75236193
3-chloro-N-methyl-4-[4-[(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]benzamide
CID 76760521
5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-9-carbonitrile
CID 104716080
3-fluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864918
CID 159144508
CID 159144508
2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 58324427
(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 58324390
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 76760523
6-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carbonitrile
CID 66377758
6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 66774479
N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 58324370

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[(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-[3-methyl-4-[(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 76760519) is 4-[3-methyl-4-[(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-[3-methyl-4-[(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-[3-methyl-4-[(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 CC1CN(c2ccc(C#N)cc2)CCN1Cc1cnc2c(c1)NC(=O)C1CSCCN21.
What is the InChIKey of 4-[3-methyl-4-[(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 YDFHXXPSBXGPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-16-13-28(19-4-2-17(11-24)3-5-19)7-6-27(16)14-18-10-20-22(25-12-18)29-8-9-31-15-21(29)23(30)26-20/h2-5,10,12,16,21H,6-9,13-15H2,1H3,(H,26,30).
What are the key properties of 4-[3-methyl-4-[(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-[3-methyl-4-[(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 434.57 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[(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 76760519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).