N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C34H33F3N6O5S — CID 11331451

About N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11331451) has the molecular formula C34H33F3N6O5S and a molecular weight of 694.74 g/mol. Its IUPAC name is N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11331451
• Molecular Formula: C34H33F3N6O5S
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.22
• IUPAC Name: N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)c2csc(N)n2)c2cc(O)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H32N6O3S.C2HF3O2/c1-37-16-21(24-15-23(39)8-10-28(24)37)14-25(27-18-42-32(33)36-27)35-31(40)19-7-9-29-26(13-19)34-30(20-11-12-41-17-20)38(29)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h7-13,15-18,22,25,39H,2-6,14H2,1H3,(H2,33,36)(H,35,40);(H,6,7)/t25-;/m0./s1
• InChIKey: BXTGDDKAYLHDHL-UQIIZPHYSA-N
• XLogP: 7.38
• TPSA: 161.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 11331451) is N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)c2csc(N)n2)c2cc(O)ccc21.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BXTGDDKAYLHDHL-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H32N6O3S.C2HF3O2/c1-37-16-21(24-15-23(39)8-10-28(24)37)14-25(27-18-42-32(33)36-27)35-31(40)19-7-9-29-26(13-19)34-30(20-11-12-41-17-20)38(29)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h7-13,15-18,22,25,39H,2-6,14H2,1H3,(H2,33,36)(H,35,40);(H,6,7)/t25-;/m0./s1.

What are the key properties of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 694.74 g/mol, XLogP of 7.38, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11331451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).