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

C30H27FN4O2S2 — CID 164973265

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

N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164973265) has the molecular formula C30H27FN4O2S2 and a molecular weight of 558.70 g/mol. Its IUPAC name is N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164973265
• Molecular Formula: C30H27FN4O2S2
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(N[C@@H](CCCCCC(=O)c1cc(F)ccc1S)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
• InChI: InChI=1S/C30H27FN4O2S2/c31-22-12-13-27(38)23(15-22)26(36)9-3-1-2-8-24(35-30(37)28-17-32-18-39-28)29-33-16-25(34-29)21-11-10-19-6-4-5-7-20(19)14-21/h4-7,10-18,24,38H,1-3,8-9H2,(H,33,34)(H,35,37)/t24-/m0/s1
• InChIKey: LCVWHSOZQLXUJN-DEOSSOPVSA-N
• XLogP: 7.42
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	7.42
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 164973265) is N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-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-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCCC(=O)c1cc(F)ccc1S)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.

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

The InChIKey is LCVWHSOZQLXUJN-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27FN4O2S2/c31-22-12-13-27(38)23(15-22)26(36)9-3-1-2-8-24(35-30(37)28-17-32-18-39-28)29-33-16-25(34-29)21-11-10-19-6-4-5-7-20(19)14-21/h4-7,10-18,24,38H,1-3,8-9H2,(H,33,34)(H,35,37)/t24-/m0/s1.

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

N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 7.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-(5-fluoro-2-sulfanylphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164973265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).