1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C25H23F5N6O3S — CID 86674466

IUPAC1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CCN1C(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C25H23F5N6O3S/c1-13-8-21(25(28,29)30)32-34(13)11-22(38)35-7-6-15(10-36(35)14(2)37)24-31-19(12-40-24)18-9-20(39-33-18)23-16(26)4-3-5-17(23)27/h3-5,8,12,15,20H,6-7,9-11H2,1-2H3
InChIKeyIHWDAPFDNLKOQW-UHFFFAOYSA-N
MW582.56 g/mol
LogP4.59
Rot. Bonds5

About 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 86674466) has the molecular formula C25H23F5N6O3S and a molecular weight of 582.56 g/mol. Its IUPAC name is 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID86674466
Molecular FormulaC25H23F5N6O3S
Molecular Weight582.56 g/mol
Exact Mass582.15
IUPAC Name1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CCN1C(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C25H23F5N6O3S/c1-13-8-21(25(28,29)30)32-34(13)11-22(38)35-7-6-15(10-36(35)14(2)37)24-31-19(12-40-24)18-9-20(39-33-18)23-16(26)4-3-5-17(23)27/h3-5,8,12,15,20H,6-7,9-11H2,1-2H3
InChIKeyIHWDAPFDNLKOQW-UHFFFAOYSA-N
XLogP4.59
TPSA92.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 86674466) is 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)N1CC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CCN1C(=O)Cn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is IHWDAPFDNLKOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N6O3S/c1-13-8-21(25(28,29)30)32-34(13)11-22(38)35-7-6-15(10-36(35)14(2)37)24-31-19(12-40-24)18-9-20(39-33-18)23-16(26)4-3-5-17(23)27/h3-5,8,12,15,20H,6-7,9-11H2,1-2H3.
What are the key properties of 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 582.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]diazinan-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 86674466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).