11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C16H18N4S — CID 2816104

IUPAC11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)c2c(n1)sc1c(N3CCCCC3)ncnc12
InChIInChI=1S/C16H18N4S/c1-10-8-11(2)19-16-12(10)13-14(21-16)15(18-9-17-13)20-6-4-3-5-7-20/h8-9H,3-7H2,1-2H3
InChIKeyYRGOHXYNKRJINZ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.85
Rot. Bonds1

About 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 2816104) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID2816104
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)c2c(n1)sc1c(N3CCCCC3)ncnc12
InChIInChI=1S/C16H18N4S/c1-10-8-11(2)19-16-12(10)13-14(21-16)15(18-9-17-13)20-6-4-3-5-7-20/h8-9H,3-7H2,1-2H3
InChIKeyYRGOHXYNKRJINZ-UHFFFAOYSA-N
XLogP3.85
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene 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 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 2816104) is 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(C)c2c(n1)sc1c(N3CCCCC3)ncnc12.
What is the InChIKey of 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YRGOHXYNKRJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-10-8-11(2)19-16-12(10)13-14(21-16)15(18-9-17-13)20-6-4-3-5-7-20/h8-9H,3-7H2,1-2H3.
What are the key properties of 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 298.42 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-6-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 2816104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).