N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C20H25N5O4S — CID 46344974

About N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46344974) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 46344974
• Molecular Formula: C20H25N5O4S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.16
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc1OC
• InChI: InChI=1S/C20H25N5O4S/c1-28-15-8-7-13(11-16(15)29-2)12-21-18(27)14-5-3-9-24(14)19-22-23-20(30-19)25-10-4-6-17(25)26/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,27)
• InChIKey: XQCZJVJBGQJJMV-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 46344974) is N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc1OC.

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

The InChIKey is XQCZJVJBGQJJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-28-15-8-7-13(11-16(15)29-2)12-21-18(27)14-5-3-9-24(14)19-22-23-20(30-19)25-10-4-6-17(25)26/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,27).

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

N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46344974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).