N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide

C26H27F3N6O2S — CID 123795094

About N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide

N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide (PubChem CID 123795094) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 123795094
• Molecular Formula: C26H27F3N6O2S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc3nc(C(F)(F)F)ccc3c2)[nH]1
• InChI: InChI=1S/C26H27F3N6O2S/c1-30-23(36)6-4-2-3-5-18(12-33-25(37)21-14-31-15-38-21)24-32-13-20(35-24)17-7-9-19-16(11-17)8-10-22(34-19)26(27,28)29/h7-11,13-15,18H,2-6,12H2,1H3,(H,30,36)(H,32,35)(H,33,37)
• InChIKey: QVMNKMQNSILBLJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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 N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide (CID 123795094) is N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc3nc(C(F)(F)F)ccc3c2)[nH]1.

What is the InChIKey of N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide?

The InChIKey is QVMNKMQNSILBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-30-23(36)6-4-2-3-5-18(12-33-25(37)21-14-31-15-38-21)24-32-13-20(35-24)17-7-9-19-16(11-17)8-10-22(34-19)26(27,28)29/h7-11,13-15,18H,2-6,12H2,1H3,(H,30,36)(H,32,35)(H,33,37).

What are the key properties of N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide?

N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123795094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).