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

C21H27N5O4S — CID 22513578

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

N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 22513578) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 22513578
• Molecular Formula: C21H27N5O4S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)c(OC)c1
• InChI: InChI=1S/C21H27N5O4S/c1-29-15-8-7-14(17(13-15)30-2)9-10-22-19(28)16-5-3-11-25(16)20-23-24-21(31-20)26-12-4-6-18(26)27/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,22,28)
• InChIKey: JGXQSLLMITZVQI-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 22513578) is N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COc1ccc(CCNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)c(OC)c1.

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

The InChIKey is JGXQSLLMITZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-29-15-8-7-14(17(13-15)30-2)9-10-22-19(28)16-5-3-11-25(16)20-23-24-21(31-20)26-12-4-6-18(26)27/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,22,28).

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

N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22513578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).