4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole

C21H28N4O3 — CID 59820042

IUPAC4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCCN=[N+]=[N-])C3)c(C)o2)c1
InChIInChI=1S/C21H28N4O3/c1-15-6-3-7-17(12-15)21-24-20(16(2)28-21)14-27-19-9-4-8-18(13-19)26-11-5-10-23-25-22/h3,6-7,12,18-19H,4-5,8-11,13-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyLPRXZEDLKCFWSS-MOPGFXCFSA-N
MW384.48 g/mol
LogP5.50
Rot. Bonds9

About 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole

4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole (PubChem CID 59820042) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
PubChem CID59820042
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCCN=[N+]=[N-])C3)c(C)o2)c1
InChIInChI=1S/C21H28N4O3/c1-15-6-3-7-17(12-15)21-24-20(16(2)28-21)14-27-19-9-4-8-18(13-19)26-11-5-10-23-25-22/h3,6-7,12,18-19H,4-5,8-11,13-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyLPRXZEDLKCFWSS-MOPGFXCFSA-N
XLogP5.50
TPSA93.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1S,3R)-3-(2-azidoethoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole;2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethanamine;2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate
CID 159712046
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide
CID 85096921
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046
3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 67461757
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261
1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid
CID 67463581

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole (CID 59820042) is 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole is Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCCN=[N+]=[N-])C3)c(C)o2)c1.
What is the InChIKey of 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The InChIKey is LPRXZEDLKCFWSS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-6-3-7-17(12-15)21-24-20(16(2)28-21)14-27-19-9-4-8-18(13-19)26-11-5-10-23-25-22/h3,6-7,12,18-19H,4-5,8-11,13-14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole has a molecular weight of 384.48 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 59820042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).