3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
C118H87F19N16O20S — CID 158880842
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESC=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N(CC)CC.Cc1ncc(C(C)Oc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.Cc1nccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cc1nnc(COc2noc3c(F)cc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nnc(C5CC5)s4)c3c2)cc1
InChIInChI=1S/C21H21F3N2O3.C20H14F3N3O3S.C20H14F3N3O3.C20H15F3N2O4.C19H12F3N3O3.C18H11F4N3O4/c1-4-26(5-2)14(3)13-27-20-18-12-16(8-11-19(18)29-25-20)15-6-9-17(10-7-15)28-21(22,23)24;21-20(22,23)28-14-6-3-11(4-7-14)13-5-8-16-15(9-13)18(26-29-16)27-10-17-24-25-19(30-17)12-1-2-12;1-12-17(25-9-8-24-12)11-27-19-16-10-14(4-7-18(16)29-26-19)13-2-5-15(6-3-13)28-20(21,22)23;1-11(18-10-24-12(2)27-18)26-19-16-9-14(5-8-17(16)29-25-19)13-3-6-15(7-4-13)28-20(21,22)23;20-19(21,22)27-15-4-1-12(2-5-15)13-3-6-17-16(9-13)18(25-28-17)26-11-14-10-23-7-8-24-14;1-9-23-24-15(27-9)8-26-17-13-6-11(7-14(19)16(13)29-25-17)10-2-4-12(5-3-10)28-18(20,21)22/h6-12H,3-5,13H2,1-2H3;3-9,12H,1-2,10H2;2-10H,11H2,1H3;3-11H,1-2H3;1-10H,11H2;2-7H,8H2,1H3
InChIKeyJCZYEZWWXYBELN-UHFFFAOYSA-N
MW2442.11 g/mol
LogP31.79
Rot. Bonds34
About 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 158880842) has the molecular formula C118H87F19N16O20S and a molecular weight of 2442.11 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
Molecular Properties
| Compound Name | 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole |
|---|---|
| PubChem CID | 158880842 |
| Molecular Formula | C118H87F19N16O20S |
| Molecular Weight | 2442.11 g/mol |
| Exact Mass | 2440.57 |
| IUPAC Name | 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole |
| SMILES | C=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N(CC)CC.Cc1ncc(C(C)Oc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.Cc1nccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cc1nnc(COc2noc3c(F)cc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nnc(C5CC5)s4)c3c2)cc1 |
| InChI | InChI=1S/C21H21F3N2O3.C20H14F3N3O3S.C20H14F3N3O3.C20H15F3N2O4.C19H12F3N3O3.C18H11F4N3O4/c1-4-26(5-2)14(3)13-27-20-18-12-16(8-11-19(18)29-25-20)15-6-9-17(10-7-15)28-21(22,23)24;21-20(22,23)28-14-6-3-11(4-7-14)13-5-8-16-15(9-13)18(26-29-16)27-10-17-24-25-19(30-17)12-1-2-12;1-12-17(25-9-8-24-12)11-27-19-16-10-14(4-7-18(16)29-26-19)13-2-5-15(6-3-13)28-20(21,22)23;1-11(18-10-24-12(2)27-18)26-19-16-9-14(5-8-17(16)29-25-19)13-3-6-15(7-4-13)28-20(21,22)23;20-19(21,22)27-15-4-1-12(2-5-15)13-3-6-17-16(9-13)18(25-28-17)26-11-14-10-23-7-8-24-14;1-9-23-24-15(27-9)8-26-17-13-6-11(7-14(19)16(13)29-25-17)10-2-4-12(5-3-10)28-18(20,21)22/h6-12H,3-5,13H2,1-2H3;3-9,12H,1-2,10H2;2-10H,11H2,1H3;3-11H,1-2H3;1-10H,11H2;2-7H,8H2,1H3 |
| InChIKey | JCZYEZWWXYBELN-UHFFFAOYSA-N |
| XLogP | 31.79 |
| TPSA | 412.47 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 174 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2442.11 |
| LogP ≤ 5 | 31.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 37 |
Frequently Asked Questions
What is the IUPAC name of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 158880842) is 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is C=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N(CC)CC.Cc1ncc(C(C)Oc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.Cc1nccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cc1nnc(COc2noc3c(F)cc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nnc(C5CC5)s4)c3c2)cc1.
What is the InChIKey of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is JCZYEZWWXYBELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3.C20H14F3N3O3S.C20H14F3N3O3.C20H15F3N2O4.C19H12F3N3O3.C18H11F4N3O4/c1-4-26(5-2)14(3)13-27-20-18-12-16(8-11-19(18)29-25-20)15-6-9-17(10-7-15)28-21(22,23)24;21-20(22,23)28-14-6-3-11(4-7-14)13-5-8-16-15(9-13)18(26-29-16)27-10-17-24-25-19(30-17)12-1-2-12;1-12-17(25-9-8-24-12)11-27-19-16-10-14(4-7-18(16)29-26-19)13-2-5-15(6-3-13)28-20(21,22)23;1-11(18-10-24-12(2)27-18)26-19-16-9-14(5-8-17(16)29-25-19)13-3-6-15(7-4-13)28-20(21,22)23;20-19(21,22)27-15-4-1-12(2-5-15)13-3-6-17-16(9-13)18(25-28-17)26-11-14-10-23-7-8-24-14;1-9-23-24-15(27-9)8-26-17-13-6-11(7-14(19)16(13)29-25-17)10-2-4-12(5-3-10)28-18(20,21)22/h6-12H,3-5,13H2,1-2H3;3-9,12H,1-2,10H2;2-10H,11H2,1H3;3-11H,1-2H3;1-10H,11H2;2-7H,8H2,1H3.
What are the key properties of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 2442.11 g/mol, XLogP of 31.79, 34 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N,N-diethyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine;7-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 158880842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158880842 — identifiers, structure, computed properties (public domain)
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