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

C22H30Cl2F3N5O3S — CID 69213733

IUPAC2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1CCOCCO.Cl.Cl
InChIInChI=1S/C22H28F3N5O3S.2ClH/c1-32-10-4-16-14-30(7-6-29(16)8-11-33-12-9-31)19-17-15(3-2-5-26-17)13-27-20-18(19)28-21(34-20)22(23,24)25;;/h2-3,5,13,16,27,31H,4,6-12,14H2,1H3;2*1H
InChIKeyFZANUFVRMMZTHP-UHFFFAOYSA-N
MW572.48 g/mol
LogP1.75
Rot. Bonds9

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

2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride (PubChem CID 69213733) has the molecular formula C22H30Cl2F3N5O3S and a molecular weight of 572.48 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
PubChem CID69213733
Molecular FormulaC22H30Cl2F3N5O3S
Molecular Weight572.48 g/mol
Exact Mass571.14
IUPAC Name2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
SMILESCOCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1CCOCCO.Cl.Cl
InChIInChI=1S/C22H28F3N5O3S.2ClH/c1-32-10-4-16-14-30(7-6-29(16)8-11-33-12-9-31)19-17-15(3-2-5-26-17)13-27-20-18(19)28-21(34-20)22(23,24)25;;/h2-3,5,13,16,27,31H,4,6-12,14H2,1H3;2*1H
InChIKeyFZANUFVRMMZTHP-UHFFFAOYSA-N
XLogP1.75
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride 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-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride (CID 69213733) is 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride is COCCC1CN(C2=c3ncccc3=CNc3sc(C(F)(F)F)nc32)CCN1CCOCCO.Cl.Cl.
What is the InChIKey of 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
The InChIKey is FZANUFVRMMZTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S.2ClH/c1-32-10-4-16-14-30(7-6-29(16)8-11-33-12-9-31)19-17-15(3-2-5-26-17)13-27-20-18(19)28-21(34-20)22(23,24)25;;/h2-3,5,13,16,27,31H,4,6-12,14H2,1H3;2*1H.
What are the key properties of 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride has a molecular weight of 572.48 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethyl)-4-[5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride is sourced from PubChem (CID 69213733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).