[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate

C113H130BBr2N11O26S — CID 163594854

About [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate

[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 163594854) has the molecular formula C113H130BBr2N11O26S and a molecular weight of 2261.02 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate
• PubChem CID: 163594854
• Molecular Formula: C113H130BBr2N11O26S
• Molecular Weight: 2261.02 g/mol
• Exact Mass: 2257.74
• IUPAC Name: [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate
• SMILES: CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3conc3COC(=O)N(C)C3CCCC3)cc2)C1.CN(C(=O)OCc1nocc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CCCC1.CN(C(=O)OCc1nocc1-c1ccc(Br)cc1)C1CCCC1.CN(C(=O)OCc1nocc1-c1ccc(O)cc1)C1CCCC1.COc1ccc(-c2sc(C)nc2CO)cc1.O=C(OCc1nocc1-c1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H36N2O6.C23H31BN2O5.C17H11BrN2O6.C17H19BrN2O3.C17H20N2O4.C12H13NO2S/c1-18(2)34-26(30)20-7-6-10-23(15-20)35-22-13-11-19(12-14-22)24-16-33-28-25(24)17-32-27(31)29(3)21-8-4-5-9-21;1-22(2)23(3,4)31-24(30-22)17-12-10-16(11-13-17)19-14-29-25-20(19)15-28-21(27)26(5)18-8-6-7-9-18;18-12-3-1-11(2-4-12)15-9-25-19-16(15)10-24-17(21)26-14-7-5-13(6-8-14)20(22)23;1-20(14-4-2-3-5-14)17(21)22-11-16-15(10-23-19-16)12-6-8-13(18)9-7-12;1-19(13-4-2-3-5-13)17(21)22-11-16-15(10-23-18-16)12-6-8-14(20)9-7-12;1-8-13-11(7-14)12(16-8)9-3-5-10(15-2)6-4-9/h11-14,16,18,20-21,23H,4-10,15,17H2,1-3H3;10-14,18H,6-9,15H2,1-5H3;1-9H,10H2;6-10,14H,2-5,11H2,1H3;6-10,13,20H,2-5,11H2,1H3;3-6,14H,7H2,1-2H3/t20-,23-;;;;;/m0...../s1
• InChIKey: GSOOVLCNHAHDLM-APAPNVTESA-N
• XLogP: 25.41
• TPSA: 443.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2261.02
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate?

The IUPAC name of [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate (CID 163594854) is [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate?

The canonical SMILES for [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3conc3COC(=O)N(C)C3CCCC3)cc2)C1.CN(C(=O)OCc1nocc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CCCC1.CN(C(=O)OCc1nocc1-c1ccc(Br)cc1)C1CCCC1.CN(C(=O)OCc1nocc1-c1ccc(O)cc1)C1CCCC1.COc1ccc(-c2sc(C)nc2CO)cc1.O=C(OCc1nocc1-c1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate?

The InChIKey is GSOOVLCNHAHDLM-APAPNVTESA-N. The full InChI is InChI=1S/C27H36N2O6.C23H31BN2O5.C17H11BrN2O6.C17H19BrN2O3.C17H20N2O4.C12H13NO2S/c1-18(2)34-26(30)20-7-6-10-23(15-20)35-22-13-11-19(12-14-22)24-16-33-28-25(24)17-32-27(31)29(3)21-8-4-5-9-21;1-22(2)23(3,4)31-24(30-22)17-12-10-16(11-13-17)19-14-29-25-20(19)15-28-21(27)26(5)18-8-6-7-9-18;18-12-3-1-11(2-4-12)15-9-25-19-16(15)10-24-17(21)26-14-7-5-13(6-8-14)20(22)23;1-20(14-4-2-3-5-14)17(21)22-11-16-15(10-23-19-16)12-6-8-13(18)9-7-12;1-19(13-4-2-3-5-13)17(21)22-11-16-15(10-23-18-16)12-6-8-14(20)9-7-12;1-8-13-11(7-14)12(16-8)9-3-5-10(15-2)6-4-9/h11-14,16,18,20-21,23H,4-10,15,17H2,1-3H3;10-14,18H,6-9,15H2,1-5H3;1-9H,10H2;6-10,14H,2-5,11H2,1H3;6-10,13,20H,2-5,11H2,1H3;3-6,14H,7H2,1-2H3/t20-,23-;;;;;/m0...../s1.

What are the key properties of [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate?

[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 2261.02 g/mol, XLogP of 25.41, 29 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[4-(4-bromophenyl)-1,2-oxazol-3-yl]methyl (4-nitrophenyl) carbonate;[4-(4-hydroxyphenyl)-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanol;[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-3-yl]methyl N-cyclopentyl-N-methylcarbamate;trans-propan-2-yl (1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).