2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C18H20F3N5OS — CID 69214282

IUPAC2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1
InChIInChI=1S/C18H20F3N5OS/c1-27-8-4-12-10-26(7-6-22-12)15-13-11(3-2-5-23-13)9-24-16-14(15)25-17(28-16)18(19,20)21/h2-3,5,9,12,22,24H,4,6-8,10H2,1H3
InChIKeyZZRNNGWEXMIEGI-UHFFFAOYSA-N
MW411.45 g/mol
LogP1.19
Rot. Bonds4

About 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69214282) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69214282
Molecular FormulaC18H20F3N5OS
Molecular Weight411.45 g/mol
Exact Mass411.13
IUPAC Name2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1
InChIInChI=1S/C18H20F3N5OS/c1-27-8-4-12-10-26(7-6-22-12)15-13-11(3-2-5-23-13)9-24-16-14(15)25-17(28-16)18(19,20)21/h2-3,5,9,12,22,24H,4,6-8,10H2,1H3
InChIKeyZZRNNGWEXMIEGI-UHFFFAOYSA-N
XLogP1.19
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-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 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69214282) is 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1.
What is the InChIKey of 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is ZZRNNGWEXMIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c1-27-8-4-12-10-26(7-6-22-12)15-13-11(3-2-5-23-13)9-24-16-14(15)25-17(28-16)18(19,20)21/h2-3,5,9,12,22,24H,4,6-8,10H2,1H3.
What are the key properties of 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 411.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69214282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).