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

C67H87N7O12S — CID 159712046

IUPAC4-[[(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
SMILESCc1ccc(S(=O)(=O)OCCO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(C)c4)oc3C)C2)cc1.Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCN)C3)c(C)o2)c1.Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCN=[N+]=[N-])C3)c(C)o2)c1
InChIInChI=1S/C27H33NO6S.C20H26N4O3.C20H28N2O3/c1-19-10-12-25(13-11-19)35(29,30)33-15-14-31-23-8-5-9-24(17-23)32-18-26-21(3)34-27(28-26)22-7-4-6-20(2)16-22;1-14-5-3-6-16(11-14)20-23-19(15(2)27-20)13-26-18-8-4-7-17(12-18)25-10-9-22-24-21;1-14-5-3-6-16(11-14)20-22-19(15(2)25-20)13-24-18-8-4-7-17(12-18)23-10-9-21/h4,6-7,10-13,16,23-24H,5,8-9,14-15,17-18H2,1-3H3;3,5-6,11,17-18H,4,7-10,12-13H2,1-2H3;3,5-6,11,17-18H,4,7-10,12-13,21H2,1-2H3/t23-,24+;2*17-,18+/m111/s1
InChIKeyMYYQXDAERZLOJI-ODSBYFLLSA-N
MW1214.54 g/mol
LogP14.39
Rot. Bonds25

About 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

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 (PubChem CID 159712046) has the molecular formula C67H87N7O12S and a molecular weight of 1214.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID159712046
Molecular FormulaC67H87N7O12S
Molecular Weight1214.54 g/mol
Exact Mass1213.61
IUPAC Name4-[[(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
SMILESCc1ccc(S(=O)(=O)OCCO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(C)c4)oc3C)C2)cc1.Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCN)C3)c(C)o2)c1.Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCN=[N+]=[N-])C3)c(C)o2)c1
InChIInChI=1S/C27H33NO6S.C20H26N4O3.C20H28N2O3/c1-19-10-12-25(13-11-19)35(29,30)33-15-14-31-23-8-5-9-24(17-23)32-18-26-21(3)34-27(28-26)22-7-4-6-20(2)16-22;1-14-5-3-6-16(11-14)20-23-19(15(2)27-20)13-26-18-8-4-7-17(12-18)25-10-9-22-24-21;1-14-5-3-6-16(11-14)20-22-19(15(2)25-20)13-24-18-8-4-7-17(12-18)23-10-9-21/h4,6-7,10-13,16,23-24H,5,8-9,14-15,17-18H2,1-3H3;3,5-6,11,17-18H,4,7-10,12-13H2,1-2H3;3,5-6,11,17-18H,4,7-10,12-13,21H2,1-2H3/t23-,24+;2*17-,18+/m111/s1
InChIKeyMYYQXDAERZLOJI-ODSBYFLLSA-N
XLogP14.39
TPSA251.62 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.54
LogP ≤ 514.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-(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 with MolForge

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Related Compounds

4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 59820042
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
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046
1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid
CID 67463581
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
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-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OCCO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(C)c4)oc3C)C2)cc1.Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCN)C3)c(C)o2)c1.Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCCN=[N+]=[N-])C3)c(C)o2)c1.
What is the InChIKey of 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?
The InChIKey is MYYQXDAERZLOJI-ODSBYFLLSA-N. The full InChI is InChI=1S/C27H33NO6S.C20H26N4O3.C20H28N2O3/c1-19-10-12-25(13-11-19)35(29,30)33-15-14-31-23-8-5-9-24(17-23)32-18-26-21(3)34-27(28-26)22-7-4-6-20(2)16-22;1-14-5-3-6-16(11-14)20-23-19(15(2)27-20)13-26-18-8-4-7-17(12-18)25-10-9-22-24-21;1-14-5-3-6-16(11-14)20-22-19(15(2)25-20)13-24-18-8-4-7-17(12-18)23-10-9-21/h4,6-7,10-13,16,23-24H,5,8-9,14-15,17-18H2,1-3H3;3,5-6,11,17-18H,4,7-10,12-13H2,1-2H3;3,5-6,11,17-18H,4,7-10,12-13,21H2,1-2H3/t23-,24+;2*17-,18+/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1214.54 g/mol, XLogP of 14.39, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159712046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).