1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea

C18H21N3O3 — CID 71865812

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C18H21N3O3/c1-5-9-23-14-8-6-7-13(10-14)21-17(22)20-12-16-19-11-15(24-16)18(2,3)4/h1,6-8,10-11H,9,12H2,2-4H3,(H2,20,21,22)
InChIKeyZVEUFBIGEDOHPS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.31
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea (PubChem CID 71865812) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea
PubChem CID71865812
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C18H21N3O3/c1-5-9-23-14-8-6-7-13(10-14)21-17(22)20-12-16-19-11-15(24-16)18(2,3)4/h1,6-8,10-11H,9,12H2,2-4H3,(H2,20,21,22)
InChIKeyZVEUFBIGEDOHPS-UHFFFAOYSA-N
XLogP3.31
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea (CID 71865812) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea is C#CCOc1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea?
The InChIKey is ZVEUFBIGEDOHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-5-9-23-14-8-6-7-13(10-14)21-17(22)20-12-16-19-11-15(24-16)18(2,3)4/h1,6-8,10-11H,9,12H2,2-4H3,(H2,20,21,22).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea has a molecular weight of 327.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 71865812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).