5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

C25H27FN4S2 — CID 87885527

IUPAC5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCCC1=Nc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C25H27FN4S2/c1-3-21-28-23-24(22-20(25(23)32-31-21)9-4-5-12-27-22)30-14-13-29(2)19(16-30)11-10-17-7-6-8-18(26)15-17/h4-9,12,15,19H,3,10-11,13-14,16H2,1-2H3
InChIKeyDNKZXKFNDSUZFN-UHFFFAOYSA-N
MW466.65 g/mol
LogP6.27
Rot. Bonds5

About 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (PubChem CID 87885527) has the molecular formula C25H27FN4S2 and a molecular weight of 466.65 g/mol. Its IUPAC name is 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.

Molecular Properties

Compound Name5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
PubChem CID87885527
Molecular FormulaC25H27FN4S2
Molecular Weight466.65 g/mol
Exact Mass466.17
IUPAC Name5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCCC1=Nc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C25H27FN4S2/c1-3-21-28-23-24(22-20(25(23)32-31-21)9-4-5-12-27-22)30-14-13-29(2)19(16-30)11-10-17-7-6-8-18(26)15-17/h4-9,12,15,19H,3,10-11,13-14,16H2,1-2H3
InChIKeyDNKZXKFNDSUZFN-UHFFFAOYSA-N
XLogP6.27
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-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 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The IUPAC name of 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (CID 87885527) is 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.
What is the SMILES notation for 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The canonical SMILES for 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is CCC1=Nc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1.
What is the InChIKey of 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The InChIKey is DNKZXKFNDSUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4S2/c1-3-21-28-23-24(22-20(25(23)32-31-21)9-4-5-12-27-22)30-14-13-29(2)19(16-30)11-10-17-7-6-8-18(26)15-17/h4-9,12,15,19H,3,10-11,13-14,16H2,1-2H3.
What are the key properties of 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene has a molecular weight of 466.65 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is sourced from PubChem (CID 87885527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).