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-carboximidamide

C22H16F2N4OS — CID 59737871

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-carboximidamide
SMILESN/C(=N\c1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C22H16F2N4OS/c23-15-4-2-5-16(24)19(15)28-21(25)22-27-17-6-1-3-12-7-8-13(18-10-26-11-29-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H2,25,28)
InChIKeyLSWBMHVNUYWPFF-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.27
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-carboximidamide

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-carboximidamide (PubChem CID 59737871) has the molecular formula C22H16F2N4OS and a molecular weight of 422.46 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-carboximidamide.

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-carboximidamide
PubChem CID59737871
Molecular FormulaC22H16F2N4OS
Molecular Weight422.46 g/mol
Exact Mass422.10
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-carboximidamide
SMILESN/C(=N\c1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C22H16F2N4OS/c23-15-4-2-5-16(24)19(15)28-21(25)22-27-17-6-1-3-12-7-8-13(18-10-26-11-29-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H2,25,28)
InChIKeyLSWBMHVNUYWPFF-UHFFFAOYSA-N
XLogP5.27
TPSA77.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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-carboximidamide?
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-carboximidamide (CID 59737871) 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-carboximidamide.
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-carboximidamide?
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-carboximidamide is N/C(=N\c1c(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-carboximidamide?
The InChIKey is LSWBMHVNUYWPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4OS/c23-15-4-2-5-16(24)19(15)28-21(25)22-27-17-6-1-3-12-7-8-13(18-10-26-11-29-18)9-14(12)20(17)30-22/h2,4-5,7-11H,1,3,6H2,(H2,25,28).
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-carboximidamide?
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-carboximidamide has a molecular weight of 422.46 g/mol, XLogP of 5.27, 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-carboximidamide is sourced from PubChem (CID 59737871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).