1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid

C36H37F3N6O3S — CID 45481484

About 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid

1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 45481484) has the molecular formula C36H37F3N6O3S and a molecular weight of 690.79 g/mol. Its IUPAC name is 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 45481484
• Molecular Formula: C36H37F3N6O3S
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.26
• IUPAC Name: 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(NC1CC1c1ccccc1)N(CCCn1ccnc1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H36N6OS.C2HF3O2/c41-34(38-32-20-31(32)28-10-5-2-6-11-28)40(18-7-17-39-19-16-35-25-39)23-30-24-42-33(37-30)29-14-12-27(13-15-29)22-36-21-26-8-3-1-4-9-26;3-2(4,5)1(6)7/h1-6,8-16,19,24-25,31-32,36H,7,17-18,20-23H2,(H,38,41);(H,6,7)
• InChIKey: OOXICOKWECDWEY-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid (CID 45481484) is 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid is O=C(NC1CC1c1ccccc1)N(CCCn1ccnc1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is OOXICOKWECDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6OS.C2HF3O2/c41-34(38-32-20-31(32)28-10-5-2-6-11-28)40(18-7-17-39-19-16-35-25-39)23-30-24-42-33(37-30)29-14-12-27(13-15-29)22-36-21-26-8-3-1-4-9-26;3-2(4,5)1(6)7/h1-6,8-16,19,24-25,31-32,36H,7,17-18,20-23H2,(H,38,41);(H,6,7).

What are the key properties of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid?

1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 690.79 g/mol, XLogP of 7.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(2-phenylcyclopropyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).