1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea

C19H20N4O2S — CID 25019765

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Sc3ccncc3)c2)no1
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)16-12-17(23-25-16)22-18(24)21-13-5-4-6-15(11-13)26-14-7-9-20-10-8-14/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyBWYIEKUXLAWWDO-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.16
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea (PubChem CID 25019765) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea
PubChem CID25019765
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Sc3ccncc3)c2)no1
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)16-12-17(23-25-16)22-18(24)21-13-5-4-6-15(11-13)26-14-7-9-20-10-8-14/h4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyBWYIEKUXLAWWDO-UHFFFAOYSA-N
XLogP5.16
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.16
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-(3-pyridin-4-ylsulfanylphenyl)urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea (CID 25019765) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Sc3ccncc3)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea?
The InChIKey is BWYIEKUXLAWWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2,3)16-12-17(23-25-16)22-18(24)21-13-5-4-6-15(11-13)26-14-7-9-20-10-8-14/h4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea has a molecular weight of 368.46 g/mol, XLogP of 5.16, 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-(3-pyridin-4-ylsulfanylphenyl)urea is sourced from PubChem (CID 25019765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).