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

C16H28N4O2 — CID 71992355

IUPAC3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
SMILESCN1CCCC(CN(C)C(=O)Nc2cc(C(C)(C)C)on2)C1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)13-9-14(18-22-13)17-15(21)20(5)11-12-7-6-8-19(4)10-12/h9,12H,6-8,10-11H2,1-5H3,(H,17,18,21)
InChIKeySAJIRYGZVIUJDQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.78
Rot. Bonds3

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

3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea (PubChem CID 71992355) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
PubChem CID71992355
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
SMILESCN1CCCC(CN(C)C(=O)Nc2cc(C(C)(C)C)on2)C1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)13-9-14(18-22-13)17-15(21)20(5)11-12-7-6-8-19(4)10-12/h9,12H,6-8,10-11H2,1-5H3,(H,17,18,21)
InChIKeySAJIRYGZVIUJDQ-UHFFFAOYSA-N
XLogP2.78
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
The IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea (CID 71992355) is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea is CN1CCCC(CN(C)C(=O)Nc2cc(C(C)(C)C)on2)C1.
What is the InChIKey of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
The InChIKey is SAJIRYGZVIUJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)13-9-14(18-22-13)17-15(21)20(5)11-12-7-6-8-19(4)10-12/h9,12H,6-8,10-11H2,1-5H3,(H,17,18,21).
What are the key properties of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea?
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea has a molecular weight of 308.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 71992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).