2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H26F6N4O2S — CID 22337525

About 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 22337525) has the molecular formula C21H26F6N4O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 22337525
• Molecular Formula: C21H26F6N4O2S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1sc(CCNCCCN(C)C)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C21H26F6N4O2S/c1-13(14-6-4-7-15(12-14)33-21(25,26)27)29-19(32)17-18(20(22,23)24)30-16(34-17)8-10-28-9-5-11-31(2)3/h4,6-7,12-13,28H,5,8-11H2,1-3H3,(H,29,32)
• InChIKey: AEBNCIMEPJAHTF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 22337525) is 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1sc(CCNCCCN(C)C)nc1C(F)(F)F)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is AEBNCIMEPJAHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N4O2S/c1-13(14-6-4-7-15(12-14)33-21(25,26)27)29-19(32)17-18(20(22,23)24)30-16(34-17)8-10-28-9-5-11-31(2)3/h4,6-7,12-13,28H,5,8-11H2,1-3H3,(H,29,32).

What are the key properties of 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(dimethylamino)propylamino]ethyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 22337525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).