1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone

C15H15N5OS — CID 110433839

IUPAC1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C15H15N5OS/c1-10(21)19-5-7-20(8-6-19)14-13-12(17-9-18-14)11-3-2-4-16-15(11)22-13/h2-4,9H,5-8H2,1H3
InChIKeyKKFRFPNCWMXGAF-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.91
Rot. Bonds1

About 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone

1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone (PubChem CID 110433839) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
PubChem CID110433839
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C15H15N5OS/c1-10(21)19-5-7-20(8-6-19)14-13-12(17-9-18-14)11-3-2-4-16-15(11)22-13/h2-4,9H,5-8H2,1H3
InChIKeyKKFRFPNCWMXGAF-UHFFFAOYSA-N
XLogP1.91
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone 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 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone (CID 110433839) is 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncnc3c2sc2ncccc23)CC1.
What is the InChIKey of 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone?
The InChIKey is KKFRFPNCWMXGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-10(21)19-5-7-20(8-6-19)14-13-12(17-9-18-14)11-3-2-4-16-15(11)22-13/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone?
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone has a molecular weight of 313.39 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110433839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).