N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide

C25H23BrN4O4S — CID 58522903

About N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide

N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 58522903) has the molecular formula C25H23BrN4O4S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
• PubChem CID: 58522903
• Molecular Formula: C25H23BrN4O4S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.06
• IUPAC Name: N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
• SMILES: O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ncc(Br)s2)cc1
• InChI: InChI=1S/C25H23BrN4O4S/c26-23-13-28-25(35-23)34-20-8-6-17(7-9-20)10-22(31)21(15-33-14-18-4-2-1-3-5-18)30-24(32)11-19-12-27-16-29-19/h1-9,12-13,16,21H,10-11,14-15H2,(H,27,29)(H,30,32)/t21-/m0/s1
• InChIKey: MNZQHWYSKUMIGN-NRFANRHFSA-N
• XLogP: 4.48
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

The IUPAC name of N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide (CID 58522903) is N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide.

What is the SMILES notation for N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

The canonical SMILES for N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide is O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ncc(Br)s2)cc1.

What is the InChIKey of N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

The InChIKey is MNZQHWYSKUMIGN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23BrN4O4S/c26-23-13-28-25(35-23)34-20-8-6-17(7-9-20)10-22(31)21(15-33-14-18-4-2-1-3-5-18)30-24(32)11-19-12-27-16-29-19/h1-9,12-13,16,21H,10-11,14-15H2,(H,27,29)(H,30,32)/t21-/m0/s1.

What are the key properties of N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide?

N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 555.45 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[4-[(5-bromo-1,3-thiazol-2-yl)oxy]phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 58522903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).