N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide

C23H21BrN6O4 — CID 11533782

About N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide

N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide (PubChem CID 11533782) has the molecular formula C23H21BrN6O4 and a molecular weight of 525.36 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide
• PubChem CID: 11533782
• Molecular Formula: C23H21BrN6O4
• Molecular Weight: 525.36 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide
• SMILES: CC[C@H](NC(=O)C(Cc1ncn[nH]1)NC(=O)c1ccc(Br)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C23H21BrN6O4/c1-2-15(20(31)23-29-16-5-3-4-6-18(16)34-23)27-22(33)17(11-19-25-12-26-30-19)28-21(32)13-7-9-14(24)10-8-13/h3-10,12,15,17H,2,11H2,1H3,(H,27,33)(H,28,32)(H,25,26,30)/t15-,17?/m0/s1
• InChIKey: CRFQFEZEAMZJMG-MYJWUSKBSA-N
• XLogP: 2.83
• TPSA: 142.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide?

The IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide (CID 11533782) is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide.

What is the SMILES notation for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide?

The canonical SMILES for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide is CC[C@H](NC(=O)C(Cc1ncn[nH]1)NC(=O)c1ccc(Br)cc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide?

The InChIKey is CRFQFEZEAMZJMG-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H21BrN6O4/c1-2-15(20(31)23-29-16-5-3-4-6-18(16)34-23)27-22(33)17(11-19-25-12-26-30-19)28-21(32)13-7-9-14(24)10-8-13/h3-10,12,15,17H,2,11H2,1H3,(H,27,33)(H,28,32)(H,25,26,30)/t15-,17?/m0/s1.

What are the key properties of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide?

N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide has a molecular weight of 525.36 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]-4-bromobenzamide is sourced from PubChem (CID 11533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).