2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide

C22H15F2N3O2S — CID 58164707

IUPAC2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide
SMILESO=C(Nc1nc2c(s1)-c1ccc(-c3ncco3)cc1CCC2)c1c(F)cccc1F
InChIInChI=1S/C22H15F2N3O2S/c23-15-4-2-5-16(24)18(15)20(28)27-22-26-17-6-1-3-12-11-13(21-25-9-10-29-21)7-8-14(12)19(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,26,27,28)
InChIKeyUBNZUJYTFDZBAM-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.48
Rot. Bonds3

About 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide

2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide (PubChem CID 58164707) has the molecular formula C22H15F2N3O2S and a molecular weight of 423.44 g/mol. Its IUPAC name is 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide
PubChem CID58164707
Molecular FormulaC22H15F2N3O2S
Molecular Weight423.44 g/mol
Exact Mass423.09
IUPAC Name2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide
SMILESO=C(Nc1nc2c(s1)-c1ccc(-c3ncco3)cc1CCC2)c1c(F)cccc1F
InChIInChI=1S/C22H15F2N3O2S/c23-15-4-2-5-16(24)18(15)20(28)27-22-26-17-6-1-3-12-11-13(21-25-9-10-29-21)7-8-14(12)19(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,26,27,28)
InChIKeyUBNZUJYTFDZBAM-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

Analyze 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide (CID 58164707) is 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide is O=C(Nc1nc2c(s1)-c1ccc(-c3ncco3)cc1CCC2)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide?
The InChIKey is UBNZUJYTFDZBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2S/c23-15-4-2-5-16(24)18(15)20(28)27-22-26-17-6-1-3-12-11-13(21-25-9-10-29-21)7-8-14(12)19(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,26,27,28).
What are the key properties of 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide?
2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide 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 2,6-difluoro-N-[12-(1,3-oxazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]benzamide is sourced from PubChem (CID 58164707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).