2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile

C26H30N6O2S2 — CID 4849622

IUPAC2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C26H30N6O2S2/c27-17-19-7-2-3-10-22(19)36(33,34)32-15-13-31(14-16-32)25-24-20-8-6-9-21(20)35-26(24)29-23(28-25)18-30-11-4-1-5-12-30/h2-3,7,10H,1,4-6,8-9,11-16,18H2
InChIKeyGLSJWJNJNGPAOL-UHFFFAOYSA-N
MW522.70 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4849622) has the molecular formula C26H30N6O2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4849622
Molecular FormulaC26H30N6O2S2
Molecular Weight522.70 g/mol
Exact Mass522.19
IUPAC Name2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C26H30N6O2S2/c27-17-19-7-2-3-10-22(19)36(33,34)32-15-13-31(14-16-32)25-24-20-8-6-9-21(20)35-26(24)29-23(28-25)18-30-11-4-1-5-12-30/h2-3,7,10H,1,4-6,8-9,11-16,18H2
InChIKeyGLSJWJNJNGPAOL-UHFFFAOYSA-N
XLogP3.55
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile 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 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile (CID 4849622) is 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GLSJWJNJNGPAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2/c27-17-19-7-2-3-10-22(19)36(33,34)32-15-13-31(14-16-32)25-24-20-8-6-9-21(20)35-26(24)29-23(28-25)18-30-11-4-1-5-12-30/h2-3,7,10H,1,4-6,8-9,11-16,18H2.
What are the key properties of 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 522.70 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4849622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).