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-carbothioamide

C22H15F2N3OS2 — CID 59737882

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-carbothioamide
SMILESFc1cccc(F)c1NC(=S)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C22H15F2N3OS2/c23-15-4-2-5-16(24)19(15)27-21(29)22-26-17-6-1-3-12-7-8-13(18-10-25-11-28-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,27,29)
InChIKeyDKKXQKVUCKIGAA-UHFFFAOYSA-N
MW439.51 g/mol
LogP6.02
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-carbothioamide

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-carbothioamide (PubChem CID 59737882) has the molecular formula C22H15F2N3OS2 and a molecular weight of 439.51 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-carbothioamide.

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-carbothioamide
PubChem CID59737882
Molecular FormulaC22H15F2N3OS2
Molecular Weight439.51 g/mol
Exact Mass439.06
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-carbothioamide
SMILESFc1cccc(F)c1NC(=S)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C22H15F2N3OS2/c23-15-4-2-5-16(24)19(15)27-21(29)22-26-17-6-1-3-12-7-8-13(18-10-25-11-28-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,27,29)
InChIKeyDKKXQKVUCKIGAA-UHFFFAOYSA-N
XLogP6.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carbothioamide?
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-carbothioamide (CID 59737882) 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-carbothioamide.
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-carbothioamide?
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-carbothioamide is Fc1cccc(F)c1NC(=S)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-carbothioamide?
The InChIKey is DKKXQKVUCKIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3OS2/c23-15-4-2-5-16(24)19(15)27-21(29)22-26-17-6-1-3-12-7-8-13(18-10-25-11-28-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H,27,29).
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-carbothioamide?
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-carbothioamide has a molecular weight of 439.51 g/mol, XLogP of 6.02, 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-carbothioamide is sourced from PubChem (CID 59737882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).