1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea

C20H19F3N4O2S — CID 56840648

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C20H19F3N4O2S/c1-19(2,3)16-11-17(27-29-16)26-18(28)25-12-4-5-15(14(10-12)20(21,22)23)30-13-6-8-24-9-7-13/h4-11H,1-3H3,(H2,25,26,27,28)
InChIKeyUPTPHBBPQWSUFJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP6.18
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 56840648) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea
PubChem CID56840648
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C20H19F3N4O2S/c1-19(2,3)16-11-17(27-29-16)26-18(28)25-12-4-5-15(14(10-12)20(21,22)23)30-13-6-8-24-9-7-13/h4-11H,1-3H3,(H2,25,26,27,28)
InChIKeyUPTPHBBPQWSUFJ-UHFFFAOYSA-N
XLogP6.18
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea (CID 56840648) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Sc3ccncc3)c(C(F)(F)F)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UPTPHBBPQWSUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-19(2,3)16-11-17(27-29-16)26-18(28)25-12-4-5-15(14(10-12)20(21,22)23)30-13-6-8-24-9-7-13/h4-11H,1-3H3,(H2,25,26,27,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 436.46 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56840648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).