N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C31H30FN5O2S — CID 164995957

About N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164995957) has the molecular formula C31H30FN5O2S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164995957
• Molecular Formula: C31H30FN5O2S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(F)cc(C(=O)CCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1N
• InChI: InChI=1S/C31H30FN5O2S/c1-19-13-23(32)15-24(29(19)33)27(38)10-4-2-3-9-25(37-31(39)28-17-34-18-40-28)30-35-16-26(36-30)22-12-11-20-7-5-6-8-21(20)14-22/h5-8,11-18,25H,2-4,9-10,33H2,1H3,(H,35,36)(H,37,39)/t25-/m0/s1
• InChIKey: DTLVYKQCJDPDFL-VWLOTQADSA-N
• XLogP: 7.02
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 164995957) is N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is Cc1cc(F)cc(C(=O)CCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1N.

What is the InChIKey of N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The InChIKey is DTLVYKQCJDPDFL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30FN5O2S/c1-19-13-23(32)15-24(29(19)33)27(38)10-4-2-3-9-25(37-31(39)28-17-34-18-40-28)30-35-16-26(36-30)22-12-11-20-7-5-6-8-21(20)14-22/h5-8,11-18,25H,2-4,9-10,33H2,1H3,(H,35,36)(H,37,39)/t25-/m0/s1.

What are the key properties of N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-(2-amino-5-fluoro-3-methylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164995957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).