7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole

C115H100F9N21O4 — CID 159047536

About 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole

7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole (PubChem CID 159047536) has the molecular formula C115H100F9N21O4 and a molecular weight of 2011.19 g/mol. Its IUPAC name is 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
• PubChem CID: 159047536
• Molecular Formula: C115H100F9N21O4
• Molecular Weight: 2011.19 g/mol
• Exact Mass: 2009.81
• IUPAC Name: 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
• SMILES: Cc1cc(Cc2noc3c(C#Cc4ccc5n[nH]nc5c4)c(C)ccc23)cc(CN2CCN(C)CC2)c1.Cc1cc(Cc2noc3c(C#Cc4ccc5nnnn5c4)c(C)ccc23)cc(C(F)(F)F)c1.Cc1ccc2c(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1.Cc1ccc2c(Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1
• InChI: InChI=1S/C31H27F3N4O.C30H27F3N6O.C30H30N6O.C24H16F3N5O/c1-21-5-9-28-29(36-39-30(28)27(21)10-7-22-6-8-26-17-35-20-38(26)19-22)16-23-13-24(15-25(14-23)31(32,33)34)18-37-11-3-2-4-12-37;1-19-3-5-26-27(37-40-29(26)25(19)6-4-24-15-22-16-35-36-28(22)17-34-24)14-20-11-21(13-23(12-20)30(31,32)33)18-39-9-7-38(2)8-10-39;1-20-14-23(16-24(15-20)19-36-12-10-35(3)11-13-36)18-28-26-7-4-21(2)25(30(26)37-33-28)8-5-22-6-9-27-29(17-22)32-34-31-27;1-14-9-17(11-18(10-14)24(25,26)27)12-21-20-6-3-15(2)19(23(20)33-29-21)7-4-16-5-8-22-28-30-31-32(22)13-16/h5-6,8-9,13-15,17,19-20H,2-4,11-12,16,18H2,1H3;3,5,11-13,15-17H,7-10,14,18H2,1-2H3,(H,35,36);4,6-7,9,14-17H,10-13,18-19H2,1-3H3,(H,31,32,34);3,5-6,8-11,13H,12H2,1-2H3
• InChIKey: JWVOCXXOGISKCR-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 263.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.19
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

The IUPAC name of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole (CID 159047536) is 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole.

What is the SMILES notation for 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

The canonical SMILES for 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole is Cc1cc(Cc2noc3c(C#Cc4ccc5n[nH]nc5c4)c(C)ccc23)cc(CN2CCN(C)CC2)c1.Cc1cc(Cc2noc3c(C#Cc4ccc5nnnn5c4)c(C)ccc23)cc(C(F)(F)F)c1.Cc1ccc2c(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1.Cc1ccc2c(Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1.

What is the InChIKey of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

The InChIKey is JWVOCXXOGISKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O.C30H27F3N6O.C30H30N6O.C24H16F3N5O/c1-21-5-9-28-29(36-39-30(28)27(21)10-7-22-6-8-26-17-35-20-38(26)19-22)16-23-13-24(15-25(14-23)31(32,33)34)18-37-11-3-2-4-12-37;1-19-3-5-26-27(37-40-29(26)25(19)6-4-24-15-22-16-35-36-28(22)17-34-24)14-20-11-21(13-23(12-20)30(31,32)33)18-39-9-7-38(2)8-10-39;1-20-14-23(16-24(15-20)19-36-12-10-35(3)11-13-36)18-28-26-7-4-21(2)25(30(26)37-33-28)8-5-22-6-9-27-29(17-22)32-34-31-27;1-14-9-17(11-18(10-14)24(25,26)27)12-21-20-6-3-15(2)19(23(20)33-29-21)7-4-16-5-8-22-28-30-31-32(22)13-16/h5-6,8-9,13-15,17,19-20H,2-4,11-12,16,18H2,1H3;3,5,11-13,15-17H,7-10,14,18H2,1-2H3,(H,35,36);4,6-7,9,14-17H,10-13,18-19H2,1-3H3,(H,31,32,34);3,5-6,8-11,13H,12H2,1-2H3.

What are the key properties of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole?

7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole has a molecular weight of 2011.19 g/mol, XLogP of 21.29, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole is sourced from PubChem (CID 159047536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).