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

C26H23Cl2N5O2S — CID 5125891

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

3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 5125891) has the molecular formula C26H23Cl2N5O2S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 5125891
• Molecular Formula: C26H23Cl2N5O2S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.09
• IUPAC Name: 3,4-dichloro-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(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C26H23Cl2N5O2S/c1-33(2)19-11-8-17(9-12-19)25-31-32-26(36-25)30-24(35)22(14-16-6-4-3-5-7-16)29-23(34)18-10-13-20(27)21(28)15-18/h3-13,15,22H,14H2,1-2H3,(H,29,34)(H,30,32,35)
• InChIKey: WYQVYELSMSNVHV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 5125891) is 3,4-dichloro-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 3,4-dichloro-N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-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(Cl)c(Cl)c3)s2)cc1.

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

The InChIKey is WYQVYELSMSNVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2S/c1-33(2)19-11-8-17(9-12-19)25-31-32-26(36-25)30-24(35)22(14-16-6-4-3-5-7-16)29-23(34)18-10-13-20(27)21(28)15-18/h3-13,15,22H,14H2,1-2H3,(H,29,34)(H,30,32,35).

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

3,4-dichloro-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 540.48 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-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 5125891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).