N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide

C29H37N5OS — CID 153322711

About N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide

N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide (PubChem CID 153322711) has the molecular formula C29H37N5OS and a molecular weight of 503.72 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 153322711
• Molecular Formula: C29H37N5OS
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.27
• IUPAC Name: N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide
• SMILES: Nc1ccccc1NC(=O)Cc1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1
• InChI: InChI=1S/C29H37N5OS/c30-25-9-4-5-10-26(25)33-28(35)17-23-20-32-29(36-23)11-6-14-34-15-12-21(13-16-34)19-31-27-18-24(27)22-7-2-1-3-8-22/h1-5,7-10,20-21,24,27,31H,6,11-19,30H2,(H,33,35)
• InChIKey: ASPIMPSNKVFNQB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide (CID 153322711) is N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide is Nc1ccccc1NC(=O)Cc1cnc(CCCN2CCC(CNC3CC3c3ccccc3)CC2)s1.

What is the InChIKey of N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide?

The InChIKey is ASPIMPSNKVFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5OS/c30-25-9-4-5-10-26(25)33-28(35)17-23-20-32-29(36-23)11-6-14-34-15-12-21(13-16-34)19-31-27-18-24(27)22-7-2-1-3-8-22/h1-5,7-10,20-21,24,27,31H,6,11-19,30H2,(H,33,35).

What are the key properties of N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide?

N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide has a molecular weight of 503.72 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-2-[2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propyl]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 153322711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).