1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone

C24H22F2N4OS — CID 58164720

IUPAC1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone
SMILESCc1csc(N2CCC3=C(C2)c2ncc(CC(=O)c4ccc(F)cc4F)nc2CCC3)n1
InChIInChI=1S/C24H22F2N4OS/c1-14-13-32-24(28-14)30-8-7-15-3-2-4-21-23(19(15)12-30)27-11-17(29-21)10-22(31)18-6-5-16(25)9-20(18)26/h5-6,9,11,13H,2-4,7-8,10,12H2,1H3
InChIKeySPKWIZQICOMMFN-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.95
Rot. Bonds4

About 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone

1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone (PubChem CID 58164720) has the molecular formula C24H22F2N4OS and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone
PubChem CID58164720
Molecular FormulaC24H22F2N4OS
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone
SMILESCc1csc(N2CCC3=C(C2)c2ncc(CC(=O)c4ccc(F)cc4F)nc2CCC3)n1
InChIInChI=1S/C24H22F2N4OS/c1-14-13-32-24(28-14)30-8-7-15-3-2-4-21-23(19(15)12-30)27-11-17(29-21)10-22(31)18-6-5-16(25)9-20(18)26/h5-6,9,11,13H,2-4,7-8,10,12H2,1H3
InChIKeySPKWIZQICOMMFN-UHFFFAOYSA-N
XLogP4.95
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone (CID 58164720) is 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone is Cc1csc(N2CCC3=C(C2)c2ncc(CC(=O)c4ccc(F)cc4F)nc2CCC3)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone?
The InChIKey is SPKWIZQICOMMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4OS/c1-14-13-32-24(28-14)30-8-7-15-3-2-4-21-23(19(15)12-30)27-11-17(29-21)10-22(31)18-6-5-16(25)9-20(18)26/h5-6,9,11,13H,2-4,7-8,10,12H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone?
1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone has a molecular weight of 452.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[14-(4-methyl-1,3-thiazol-2-yl)-3,6,14-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6-tetraen-5-yl]ethanone is sourced from PubChem (CID 58164720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).