N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C30H36F3N5O3S — CID 175752235

About N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175752235) has the molecular formula C30H36F3N5O3S and a molecular weight of 603.71 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175752235
• Molecular Formula: C30H36F3N5O3S
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccccc1NC(=O)c1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N5OS.C2HF3O2/c29-23-9-4-5-10-24(23)32-28(34)26-19-31-27(35-26)11-6-14-33-15-12-20(13-16-33)18-30-25-17-22(25)21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-5,7-10,19-20,22,25,30H,6,11-18,29H2,(H,32,34);(H,6,7)
• InChIKey: HASNZRGRQAZKJK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175752235) is N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is Nc1ccccc1NC(=O)c1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HASNZRGRQAZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS.C2HF3O2/c29-23-9-4-5-10-24(23)32-28(34)26-19-31-27(35-26)11-6-14-33-15-12-20(13-16-33)18-30-25-17-22(25)21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-5,7-10,19-20,22,25,30H,6,11-18,29H2,(H,32,34);(H,6,7).

What are the key properties of N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.71 g/mol, XLogP of 5.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).