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

C25H26F2N4S — CID 69488028

IUPAC2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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=C2N1CCN(C)C(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C25H26F2N4S/c1-16-12-21-24(23-18(4-3-9-28-23)14-29-25(21)32-16)31-11-10-30(2)20(15-31)8-6-17-5-7-19(26)13-22(17)27/h3-5,7,9,12-14,20,29H,6,8,10-11,15H2,1-2H3
InChIKeyYXNAVLSSIZLKDH-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.30
Rot. Bonds4

About 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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]-4-methylpiperazin-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 69488028) has the molecular formula C25H26F2N4S and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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]-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69488028
Molecular FormulaC25H26F2N4S
Molecular Weight452.57 g/mol
Exact Mass452.18
IUPAC Name2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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=C2N1CCN(C)C(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C25H26F2N4S/c1-16-12-21-24(23-18(4-3-9-28-23)14-29-25(21)32-16)31-11-10-30(2)20(15-31)8-6-17-5-7-19(26)13-22(17)27/h3-5,7,9,12-14,20,29H,6,8,10-11,15H2,1-2H3
InChIKeyYXNAVLSSIZLKDH-UHFFFAOYSA-N
XLogP3.30
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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]-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69488028) is 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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]-4-methylpiperazin-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]-4-methylpiperazin-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=C2N1CCN(C)C(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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 YXNAVLSSIZLKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4S/c1-16-12-21-24(23-18(4-3-9-28-23)14-29-25(21)32-16)31-11-10-30(2)20(15-31)8-6-17-5-7-19(26)13-22(17)27/h3-5,7,9,12-14,20,29H,6,8,10-11,15H2,1-2H3.
What are the key properties of 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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]-4-methylpiperazin-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 452.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,4-difluorophenyl)ethyl]-4-methylpiperazin-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 69488028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).