1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone

C25H18F2N2OS — CID 58164687

IUPAC1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
SMILESO=C(Cc1cnc2c(c1)CCCc1ccc(-c3nccs3)cc1-2)c1c(F)cccc1F
InChIInChI=1S/C25H18F2N2OS/c26-20-5-2-6-21(27)23(20)22(30)12-15-11-17-4-1-3-16-7-8-18(25-28-9-10-31-25)13-19(16)24(17)29-14-15/h2,5-11,13-14H,1,3-4,12H2
InChIKeyKMKSDXTWEMDWHK-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.06
Rot. Bonds4

About 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone

1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone (PubChem CID 58164687) has the molecular formula C25H18F2N2OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
PubChem CID58164687
Molecular FormulaC25H18F2N2OS
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
SMILESO=C(Cc1cnc2c(c1)CCCc1ccc(-c3nccs3)cc1-2)c1c(F)cccc1F
InChIInChI=1S/C25H18F2N2OS/c26-20-5-2-6-21(27)23(20)22(30)12-15-11-17-4-1-3-16-7-8-18(25-28-9-10-31-25)13-19(16)24(17)29-14-15/h2,5-11,13-14H,1,3-4,12H2
InChIKeyKMKSDXTWEMDWHK-UHFFFAOYSA-N
XLogP6.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone (CID 58164687) is 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone is O=C(Cc1cnc2c(c1)CCCc1ccc(-c3nccs3)cc1-2)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
The InChIKey is KMKSDXTWEMDWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2OS/c26-20-5-2-6-21(27)23(20)22(30)12-15-11-17-4-1-3-16-7-8-18(25-28-9-10-31-25)13-19(16)24(17)29-14-15/h2,5-11,13-14H,1,3-4,12H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone has a molecular weight of 432.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone is sourced from PubChem (CID 58164687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).