2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone

C118H110ClF3N16O5S — CID 158010684

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 158010684) has the molecular formula C118H110ClF3N16O5S and a molecular weight of 1956.80 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone
• PubChem CID: 158010684
• Molecular Formula: C118H110ClF3N16O5S
• Molecular Weight: 1956.80 g/mol
• Exact Mass: 1954.82
• IUPAC Name: 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone
• SMILES: CN1CCN(Cc2ccc(CC(=O)c3cnc(C#Cc4cncc5cccnc45)s3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2cc(C(C)(C)C)on2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnnc2ccccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cncc2[nH]cnc12
• InChI: InChI=1S/C34H34N4O.C29H28ClN5O.C28H24F3N5OS.C27H24N2O2/c1-24-7-9-28(21-27(24)13-14-29-22-35-36-33-6-4-3-5-31(29)33)34(39)20-25-8-10-30(32(19-25)26-11-12-26)23-38-17-15-37(2)16-18-38;1-20-3-5-23(15-22(20)7-8-24-16-31-17-27-29(24)33-19-32-27)28(36)14-21-4-6-25(26(30)13-21)18-35-11-9-34(2)10-12-35;1-35-9-11-36(12-10-35)18-22-5-4-19(13-23(22)28(29,30)31)14-24(37)25-17-34-26(38-25)7-6-21-16-32-15-20-3-2-8-33-27(20)21;1-18-9-10-20(25(30)14-23-15-26(31-29-23)27(2,3)4)13-19(18)11-12-22-17-28-16-21-7-5-6-8-24(21)22/h3-10,19,21-22,26H,11-12,15-18,20,23H2,1-2H3;3-6,13,15-17,19H,9-12,14,18H2,1-2H3,(H,32,33);2-5,8,13,15-17H,9-12,14,18H2,1H3;5-10,13,15-17H,14H2,1-4H3
• InChIKey: FEVQQHSLLWXYQS-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 232.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.80
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone (CID 158010684) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone is CN1CCN(Cc2ccc(CC(=O)c3cnc(C#Cc4cncc5cccnc45)s3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2cc(C(C)(C)C)on2)cc1C#Cc1cncc2ccccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnnc2ccccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cncc2[nH]cnc12.

What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone?

The InChIKey is FEVQQHSLLWXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O.C29H28ClN5O.C28H24F3N5OS.C27H24N2O2/c1-24-7-9-28(21-27(24)13-14-29-22-35-36-33-6-4-3-5-31(29)33)34(39)20-25-8-10-30(32(19-25)26-11-12-26)23-38-17-15-37(2)16-18-38;1-20-3-5-23(15-22(20)7-8-24-16-31-17-27-29(24)33-19-32-27)28(36)14-21-4-6-25(26(30)13-21)18-35-11-9-34(2)10-12-35;1-35-9-11-36(12-10-35)18-22-5-4-19(13-23(22)28(29,30)31)14-24(37)25-17-34-26(38-25)7-6-21-16-32-15-20-3-2-8-33-27(20)21;1-18-9-10-20(25(30)14-23-15-26(31-29-23)27(2,3)4)13-19(18)11-12-22-17-28-16-21-7-5-6-8-24(21)22/h3-10,19,21-22,26H,11-12,15-18,20,23H2,1-2H3;3-6,13,15-17,19H,9-12,14,18H2,1-2H3,(H,32,33);2-5,8,13,15-17H,9-12,14,18H2,1H3;5-10,13,15-17H,14H2,1-4H3.

What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone?

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 1956.80 g/mol, XLogP of 20.21, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]ethanone;2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methylphenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[2-[2-(1,6-naphthyridin-8-yl)ethynyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 158010684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).