(2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide

C34H24F6N4O2S — CID 51039002

About (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide

(2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide (PubChem CID 51039002) has the molecular formula C34H24F6N4O2S and a molecular weight of 666.65 g/mol. Its IUPAC name is (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
• PubChem CID: 51039002
• Molecular Formula: C34H24F6N4O2S
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.15
• IUPAC Name: (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
• SMILES: O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
• InChI: InChI=1S/C34H24F6N4O2S/c35-33(36,37)23-14-21(15-24(18-23)34(38,39)40)17-30(45)42-26(16-20-6-2-1-3-7-20)31(46)41-25-12-10-22(11-13-25)27-19-44-28-8-4-5-9-29(28)47-32(44)43-27/h1-15,18-19,26H,16-17H2,(H,41,46)(H,42,45)/t26-/m1/s1
• InChIKey: WUCNRALGPZNATI-AREMUKBSSA-N
• XLogP: 8.16
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide (CID 51039002) is (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1.

What is the InChIKey of (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?

The InChIKey is WUCNRALGPZNATI-AREMUKBSSA-N. The full InChI is InChI=1S/C34H24F6N4O2S/c35-33(36,37)23-14-21(15-24(18-23)34(38,39)40)17-30(45)42-26(16-20-6-2-1-3-7-20)31(46)41-25-12-10-22(11-13-25)27-19-44-28-8-4-5-9-29(28)47-32(44)43-27/h1-15,18-19,26H,16-17H2,(H,41,46)(H,42,45)/t26-/m1/s1.

What are the key properties of (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?

(2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide has a molecular weight of 666.65 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 51039002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).