2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C25H29F3N4OS — CID 22337502

About 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 22337502) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 22337502
• Molecular Formula: C25H29F3N4OS
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.20
• IUPAC Name: 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CCCCCNCCc1nc(C(F)(F)F)c(C(=O)NC(C)c2cccc(-c3cccnc3)c2)s1
• InChI: InChI=1S/C25H29F3N4OS/c1-3-4-5-12-29-14-11-21-32-23(25(26,27)28)22(34-21)24(33)31-17(2)18-8-6-9-19(15-18)20-10-7-13-30-16-20/h6-10,13,15-17,29H,3-5,11-12,14H2,1-2H3,(H,31,33)
• InChIKey: SJYYNYSREXLYOB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 22337502) is 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCCCCNCCc1nc(C(F)(F)F)c(C(=O)NC(C)c2cccc(-c3cccnc3)c2)s1.

What is the InChIKey of 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is SJYYNYSREXLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4OS/c1-3-4-5-12-29-14-11-21-32-23(25(26,27)28)22(34-21)24(33)31-17(2)18-8-6-9-19(15-18)20-10-7-13-30-16-20/h6-10,13,15-17,29H,3-5,11-12,14H2,1-2H3,(H,31,33).

What are the key properties of 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(pentylamino)ethyl]-N-[1-(3-pyridin-3-ylphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 22337502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).