1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C32H29F3N8O3S — CID 135151454

About 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151454) has the molecular formula C32H29F3N8O3S and a molecular weight of 662.70 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 135151454
• Molecular Formula: C32H29F3N8O3S
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.20
• IUPAC Name: 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(Cc4cscn4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
• InChI: InChI=1S/C32H29F3N8O3S/c1-45-21-7-8-24-26(12-21)43(31(40-24)32(33,34)35)16-28(44)42-10-9-41(14-20-17-47-18-37-20)15-27(42)29-36-13-25(38-29)22-11-19-5-3-4-6-23(19)39-30(22)46-2/h3-8,11-13,17-18,27H,9-10,14-16H2,1-2H3,(H,36,38)/t27-/m0/s1
• InChIKey: OWURGGGGJKXUMV-MHZLTWQESA-N
• XLogP: 5.55
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151454) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(Cc4cscn4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.

What is the InChIKey of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The InChIKey is OWURGGGGJKXUMV-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29F3N8O3S/c1-45-21-7-8-24-26(12-21)43(31(40-24)32(33,34)35)16-28(44)42-10-9-41(14-20-17-47-18-37-20)15-27(42)29-36-13-25(38-29)22-11-19-5-3-4-6-23(19)39-30(22)46-2/h3-8,11-13,17-18,27H,9-10,14-16H2,1-2H3,(H,36,38)/t27-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 662.70 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).