4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N6O4S — CID 171930193

About 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171930193) has the molecular formula C27H29F3N6O4S and a molecular weight of 590.63 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171930193
• Molecular Formula: C27H29F3N6O4S
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.19
• IUPAC Name: 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)c1snnc1C)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N6O2S.C2HF3O2/c1-16-23(34-31-30-16)25(33)29-20(10-4-3-5-11-22(32)26-2)24-27-15-21(28-24)19-13-12-17-8-6-7-9-18(17)14-19;3-2(4,5)1(6)7/h6-9,12-15,20H,3-5,10-11H2,1-2H3,(H,26,32)(H,27,28)(H,29,33);(H,6,7)/t20-;/m0./s1
• InChIKey: MINTWPHOTLJTGT-BDQAORGHSA-N
• XLogP: 5.19
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 171930193) is 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)CCCCC[C@H](NC(=O)c1snnc1C)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MINTWPHOTLJTGT-BDQAORGHSA-N. The full InChI is InChI=1S/C25H28N6O2S.C2HF3O2/c1-16-23(34-31-30-16)25(33)29-20(10-4-3-5-11-22(32)26-2)24-27-15-21(28-24)19-13-12-17-8-6-7-9-18(17)14-19;3-2(4,5)1(6)7/h6-9,12-15,20H,3-5,10-11H2,1-2H3,(H,26,32)(H,27,28)(H,29,33);(H,6,7)/t20-;/m0./s1.

What are the key properties of 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.63 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).