4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C25H21BrN4O3S — CID 98346972

About 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 98346972) has the molecular formula C25H21BrN4O3S and a molecular weight of 537.44 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 98346972
• Molecular Formula: C25H21BrN4O3S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.05
• IUPAC Name: 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: COc1cccc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)s2)c1
• InChI: InChI=1S/C25H21BrN4O3S/c1-33-20-9-5-8-18(15-20)24-29-30-25(34-24)28-23(32)21(14-16-6-3-2-4-7-16)27-22(31)17-10-12-19(26)13-11-17/h2-13,15,21H,14H2,1H3,(H,27,31)(H,28,30,32)/t21-/m0/s1
• InChIKey: HZLBMVRKCMUHSE-NRFANRHFSA-N
• XLogP: 4.96
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 98346972) is 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is COc1cccc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)s2)c1.

What is the InChIKey of 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is HZLBMVRKCMUHSE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21BrN4O3S/c1-33-20-9-5-8-18(15-20)24-29-30-25(34-24)28-23(32)21(14-16-6-3-2-4-7-16)27-22(31)17-10-12-19(26)13-11-17/h2-13,15,21H,14H2,1H3,(H,27,31)(H,28,30,32)/t21-/m0/s1.

What are the key properties of 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 537.44 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 98346972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).