N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide

C25H27F3N4O2S — CID 42813259

About N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide

N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide (PubChem CID 42813259) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
• PubChem CID: 42813259
• Molecular Formula: C25H27F3N4O2S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CNC(=O)CCN(Cc1ccccc1)C(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H27F3N4O2S/c1-17(2)14-29-22(33)11-12-32(15-18-7-4-3-5-8-18)23(34)21-16-35-24(31-21)30-20-10-6-9-19(13-20)25(26,27)28/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,29,33)(H,30,31)
• InChIKey: VGWQIFIUFNXFJB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide (CID 42813259) is N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)CCN(Cc1ccccc1)C(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

The InChIKey is VGWQIFIUFNXFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-17(2)14-29-22(33)11-12-32(15-18-7-4-3-5-8-18)23(34)21-16-35-24(31-21)30-20-10-6-9-19(13-20)25(26,27)28/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,29,33)(H,30,31).

What are the key properties of N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).