2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C20H24F2N4OS — CID 69213285

IUPAC2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C20H24F2N4OS/c1-3-27-7-4-13-11-26(6-5-23-13)19-14-8-12(2)28-20(14)25-9-15-17(22)16(21)10-24-18(15)19/h8-10,13,23,25H,3-7,11H2,1-2H3
InChIKeySOAIQFGSGBPSFI-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.75
Rot. Bonds5

About 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69213285) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69213285
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C20H24F2N4OS/c1-3-27-7-4-13-11-26(6-5-23-13)19-14-8-12(2)28-20(14)25-9-15-17(22)16(21)10-24-18(15)19/h8-10,13,23,25H,3-7,11H2,1-2H3
InChIKeySOAIQFGSGBPSFI-UHFFFAOYSA-N
XLogP1.75
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69213285) is 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is CCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sc(C)cc32)CCN1.
What is the InChIKey of 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is SOAIQFGSGBPSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-3-27-7-4-13-11-26(6-5-23-13)19-14-8-12(2)28-20(14)25-9-15-17(22)16(21)10-24-18(15)19/h8-10,13,23,25H,3-7,11H2,1-2H3.
What are the key properties of 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 406.50 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethyl)piperazin-1-yl]-11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69213285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).