5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole

C18H24N2O — CID 55648727

IUPAC5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CN3CCCCCCC3)on2)cc1
InChIInChI=1S/C18H24N2O/c1-15-7-9-16(10-8-15)18-13-17(21-19-18)14-20-11-5-3-2-4-6-12-20/h7-10,13H,2-6,11-12,14H2,1H3
InChIKeyNQPPKWMTWALRTA-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.42
Rot. Bonds3

About 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole

5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole (PubChem CID 55648727) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
PubChem CID55648727
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CN3CCCCCCC3)on2)cc1
InChIInChI=1S/C18H24N2O/c1-15-7-9-16(10-8-15)18-13-17(21-19-18)14-20-11-5-3-2-4-6-12-20/h7-10,13H,2-6,11-12,14H2,1H3
InChIKeyNQPPKWMTWALRTA-UHFFFAOYSA-N
XLogP4.42
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712
3-(4-methylphenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 36921264
3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole
CID 65449393
N-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-amine
CID 81493074
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
[(3S)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3-propylpiperidin-3-yl]methanol
CID 97122333
[3-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanamine
CID 120771845
5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 86774588
5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 64787197
(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70746644
2-[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134018590
3-(4-chlorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 94700421

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole?
The IUPAC name of 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole (CID 55648727) is 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole?
The canonical SMILES for 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole is Cc1ccc(-c2cc(CN3CCCCCCC3)on2)cc1.
What is the InChIKey of 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole?
The InChIKey is NQPPKWMTWALRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-15-7-9-16(10-8-15)18-13-17(21-19-18)14-20-11-5-3-2-4-6-12-20/h7-10,13H,2-6,11-12,14H2,1H3.
What are the key properties of 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole?
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole has a molecular weight of 284.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 55648727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).