1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C21H18Cl2N4O3S — CID 42662254

About 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 42662254) has the molecular formula C21H18Cl2N4O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 42662254
• Molecular Formula: C21H18Cl2N4O3S
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.05
• IUPAC Name: 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccc(Cl)c(Cl)c3)s2)c1
• InChI: InChI=1S/C21H18Cl2N4O3S/c1-30-14-5-2-4-12(10-14)19-25-26-21(31-19)24-18(28)17-6-3-9-27(17)20(29)13-7-8-15(22)16(23)11-13/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3,(H,24,26,28)
• InChIKey: MHZOMGZAAMLJPY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 42662254) is 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccc(Cl)c(Cl)c3)s2)c1.

What is the InChIKey of 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MHZOMGZAAMLJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S/c1-30-14-5-2-4-12(10-14)19-25-26-21(31-19)24-18(28)17-6-3-9-27(17)20(29)13-7-8-15(22)16(23)11-13/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3,(H,24,26,28).

What are the key properties of 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 477.37 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42662254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).