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

C24H24F2N4S — CID 69487791

IUPAC2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCc1cc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C24H24F2N4S/c1-15-11-20-23(22-17(3-2-8-28-22)13-29-24(20)31-15)30-10-9-27-19(14-30)7-5-16-4-6-18(25)12-21(16)26/h2-4,6,8,11-13,19,27,29H,5,7,9-10,14H2,1H3
InChIKeyMDEDFGWPJSHLMR-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.96
Rot. Bonds4

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

2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69487791) has the molecular formula C24H24F2N4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-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-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69487791
Molecular FormulaC24H24F2N4S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCc1cc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C24H24F2N4S/c1-15-11-20-23(22-17(3-2-8-28-22)13-29-24(20)31-15)30-10-9-27-19(14-30)7-5-16-4-6-18(25)12-21(16)26/h2-4,6,8,11-13,19,27,29H,5,7,9-10,14H2,1H3
InChIKeyMDEDFGWPJSHLMR-UHFFFAOYSA-N
XLogP2.96
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-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-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69487791) is 2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-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-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-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-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is Cc1cc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is MDEDFGWPJSHLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4S/c1-15-11-20-23(22-17(3-2-8-28-22)13-29-24(20)31-15)30-10-9-27-19(14-30)7-5-16-4-6-18(25)12-21(16)26/h2-4,6,8,11-13,19,27,29H,5,7,9-10,14H2,1H3.
What are the key properties of 2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-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 438.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-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 69487791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).