1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea

C19H17F3N4O2S — CID 54232719

IUPAC1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea
SMILESCC(C)(C)c1cnc(C(F)=Cc2cnc(NC(=O)Nc3c(F)cccc3F)s2)o1
InChIInChI=1S/C19H17F3N4O2S/c1-19(2,3)14-9-23-16(28-14)13(22)7-10-8-24-18(29-10)26-17(27)25-15-11(20)5-4-6-12(15)21/h4-9H,1-3H3,(H2,24,25,26,27)
InChIKeyQKKBASFENOBDAL-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.82
Rot. Bonds4

About 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea

1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea (PubChem CID 54232719) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea
PubChem CID54232719
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea
SMILESCC(C)(C)c1cnc(C(F)=Cc2cnc(NC(=O)Nc3c(F)cccc3F)s2)o1
InChIInChI=1S/C19H17F3N4O2S/c1-19(2,3)14-9-23-16(28-14)13(22)7-10-8-24-18(29-10)26-17(27)25-15-11(20)5-4-6-12(15)21/h4-9H,1-3H3,(H2,24,25,26,27)
InChIKeyQKKBASFENOBDAL-UHFFFAOYSA-N
XLogP5.82
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea (CID 54232719) is 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea is CC(C)(C)c1cnc(C(F)=Cc2cnc(NC(=O)Nc3c(F)cccc3F)s2)o1.
What is the InChIKey of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea?
The InChIKey is QKKBASFENOBDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-19(2,3)14-9-23-16(28-14)13(22)7-10-8-24-18(29-10)26-17(27)25-15-11(20)5-4-6-12(15)21/h4-9H,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea?
1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea has a molecular weight of 422.43 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)-2-fluoroethenyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 54232719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).