1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

C22H22N4O4S — CID 42662140

About 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 42662140) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 42662140
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(OC)cc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccccc3)s2)c1
• InChI: InChI=1S/C22H22N4O4S/c1-29-16-11-15(12-17(13-16)30-2)21(28)26-10-6-9-18(26)19(27)23-22-25-24-20(31-22)14-7-4-3-5-8-14/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3,(H,23,25,27)
• InChIKey: AEECFCJBLHNYDF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (CID 42662140) is 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is COc1cc(OC)cc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccccc3)s2)c1.

What is the InChIKey of 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is AEECFCJBLHNYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-29-16-11-15(12-17(13-16)30-2)21(28)26-10-6-9-18(26)19(27)23-22-25-24-20(31-22)14-7-4-3-5-8-14/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3,(H,23,25,27).

What are the key properties of 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?

1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42662140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).