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

C26H24BrN5O2S — CID 4213071

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

4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 4213071) has the molecular formula C26H24BrN5O2S and a molecular weight of 550.48 g/mol. Its IUPAC name is 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 4213071
• Molecular Formula: C26H24BrN5O2S
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.08
• IUPAC Name: 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(Br)cc3)s2)cc1
• InChI: InChI=1S/C26H24BrN5O2S/c1-32(2)21-14-10-19(11-15-21)25-30-31-26(35-25)29-24(34)22(16-17-6-4-3-5-7-17)28-23(33)18-8-12-20(27)13-9-18/h3-15,22H,16H2,1-2H3,(H,28,33)(H,29,31,34)
• InChIKey: UTULHSMSGCPXGU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 4213071) is 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(Br)cc3)s2)cc1.

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

The InChIKey is UTULHSMSGCPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O2S/c1-32(2)21-14-10-19(11-15-21)25-30-31-26(35-25)29-24(34)22(16-17-6-4-3-5-7-17)28-23(33)18-8-12-20(27)13-9-18/h3-15,22H,16H2,1-2H3,(H,28,33)(H,29,31,34).

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

4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 550.48 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 4213071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).