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

C24H17Cl3N4O2S — CID 42662257

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

3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 42662257) has the molecular formula C24H17Cl3N4O2S and a molecular weight of 531.85 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 42662257
• Molecular Formula: C24H17Cl3N4O2S
• Molecular Weight: 531.85 g/mol
• Exact Mass: 530.01
• IUPAC Name: 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: O=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H17Cl3N4O2S/c25-17-8-4-7-16(12-17)23-30-31-24(34-23)29-22(33)20(11-14-5-2-1-3-6-14)28-21(32)15-9-10-18(26)19(27)13-15/h1-10,12-13,20H,11H2,(H,28,32)(H,29,31,33)
• InChIKey: OHPZQHUXFVVMGM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.85
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 42662257) is 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-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-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is OHPZQHUXFVVMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O2S/c25-17-8-4-7-16(12-17)23-30-31-24(34-23)29-22(33)20(11-14-5-2-1-3-6-14)28-21(32)15-9-10-18(26)19(27)13-15/h1-10,12-13,20H,11H2,(H,28,32)(H,29,31,33).

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

3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 531.85 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 42662257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).