N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C22H15F2N3O2S — CID 59737983

IUPACN-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C22H15F2N3O2S/c23-15-4-2-5-16(24)19(15)27-21(28)22-26-17-6-1-3-12-7-8-13(18-10-25-11-29-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,27,28)
InChIKeyWGRBMZHIRIRYLF-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.48
Rot. Bonds3

About N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 59737983) has the molecular formula C22H15F2N3O2S and a molecular weight of 423.44 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID59737983
Molecular FormulaC22H15F2N3O2S
Molecular Weight423.44 g/mol
Exact Mass423.09
IUPAC NameN-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C22H15F2N3O2S/c23-15-4-2-5-16(24)19(15)27-21(28)22-26-17-6-1-3-12-7-8-13(18-10-25-11-29-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,27,28)
InChIKeyWGRBMZHIRIRYLF-UHFFFAOYSA-N
XLogP5.48
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 59737983) is N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is O=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2.
What is the InChIKey of N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is WGRBMZHIRIRYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2S/c23-15-4-2-5-16(24)19(15)27-21(28)22-26-17-6-1-3-12-7-8-13(18-10-25-11-29-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,27,28).
What are the key properties of N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 59737983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).