2-[3-[2-(4-fluorophenyl)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

C24H25FN4S — CID 69486682

IUPAC2-[3-[2-(4-fluorophenyl)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)cc2)C1
InChIInChI=1S/C24H25FN4S/c1-16-13-21-23(22-18(3-2-10-27-22)14-28-24(21)30-16)29-12-11-26-20(15-29)9-6-17-4-7-19(25)8-5-17/h2-5,7-8,10,13-14,20,26,28H,6,9,11-12,15H2,1H3
InChIKeyPAIACXXRNHZXFO-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-[2-(4-fluorophenyl)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-(4-fluorophenyl)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 69486682) has the molecular formula C24H25FN4S and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)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-(4-fluorophenyl)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 CID69486682
Molecular FormulaC24H25FN4S
Molecular Weight420.56 g/mol
Exact Mass420.18
IUPAC Name2-[3-[2-(4-fluorophenyl)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)cc2)C1
InChIInChI=1S/C24H25FN4S/c1-16-13-21-23(22-18(3-2-10-27-22)14-28-24(21)30-16)29-12-11-26-20(15-29)9-6-17-4-7-19(25)8-5-17/h2-5,7-8,10,13-14,20,26,28H,6,9,11-12,15H2,1H3
InChIKeyPAIACXXRNHZXFO-UHFFFAOYSA-N
XLogP2.82
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(4-fluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)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-(4-fluorophenyl)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 69486682) is 2-[3-[2-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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)cc2)C1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)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 PAIACXXRNHZXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4S/c1-16-13-21-23(22-18(3-2-10-27-22)14-28-24(21)30-16)29-12-11-26-20(15-29)9-6-17-4-7-19(25)8-5-17/h2-5,7-8,10,13-14,20,26,28H,6,9,11-12,15H2,1H3.
What are the key properties of 2-[3-[2-(4-fluorophenyl)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-(4-fluorophenyl)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 420.56 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)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 69486682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).