1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C21H20ClN5O2S — CID 42758005

About 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42758005) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 42758005
• Molecular Formula: C21H20ClN5O2S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.10
• IUPAC Name: 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: Cc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C21H20ClN5O2S/c1-13-4-2-5-14(12-13)19-25-26-20(30-19)24-18(28)17-6-3-11-27(17)21(29)23-16-9-7-15(22)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,23,29)(H,24,26,28)
• InChIKey: QUALOZPQQWNUED-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 42758005) is 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccc(Cl)cc3)s2)c1.

What is the InChIKey of 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is QUALOZPQQWNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-13-4-2-5-14(12-13)19-25-26-20(30-19)24-18(28)17-6-3-11-27(17)21(29)23-16-9-7-15(22)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,23,29)(H,24,26,28).

What are the key properties of 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42758005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).