N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide

C25H21BrN4O2S — CID 5187647

About N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide

N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide (PubChem CID 5187647) has the molecular formula C25H21BrN4O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
• PubChem CID: 5187647
• Molecular Formula: C25H21BrN4O2S
• Molecular Weight: 521.44 g/mol
• Exact Mass: 520.06
• IUPAC Name: N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1
• InChI: InChI=1S/C25H21BrN4O2S/c1-16-10-12-18(13-11-16)22(31)27-21(14-17-6-3-2-4-7-17)23(32)28-25-30-29-24(33-25)19-8-5-9-20(26)15-19/h2-13,15,21H,14H2,1H3,(H,27,31)(H,28,30,32)
• InChIKey: KITCPTXQAFRENM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide (CID 5187647) is N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1.

What is the InChIKey of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide?

The InChIKey is KITCPTXQAFRENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2S/c1-16-10-12-18(13-11-16)22(31)27-21(14-17-6-3-2-4-7-17)23(32)28-25-30-29-24(33-25)19-8-5-9-20(26)15-19/h2-13,15,21H,14H2,1H3,(H,27,31)(H,28,30,32).

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

N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide has a molecular weight of 521.44 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 5187647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).