1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea

C23H29N3O2 — CID 122195455

IUPAC1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCc1ccc(-c2cc(CNC(=O)NCC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C23H29N3O2/c1-15-2-4-19(5-3-15)21-9-20(26-28-21)13-24-22(27)25-14-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,9,16-18H,6-8,10-14H2,1H3,(H2,24,25,27)
InChIKeyKJFKQORNLBYAFJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.67
Rot. Bonds5

About 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea

1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea (PubChem CID 122195455) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea
PubChem CID122195455
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCc1ccc(-c2cc(CNC(=O)NCC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C23H29N3O2/c1-15-2-4-19(5-3-15)21-9-20(26-28-21)13-24-22(27)25-14-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,9,16-18H,6-8,10-14H2,1H3,(H2,24,25,27)
InChIKeyKJFKQORNLBYAFJ-UHFFFAOYSA-N
XLogP4.67
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea (CID 122195455) is 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea is Cc1ccc(-c2cc(CNC(=O)NCC34CC5CC(CC(C5)C3)C4)no2)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
The InChIKey is KJFKQORNLBYAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15-2-4-19(5-3-15)21-9-20(26-28-21)13-24-22(27)25-14-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,9,16-18H,6-8,10-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 379.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 122195455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).