N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

C21H29N5O4S — CID 22513620

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (PubChem CID 22513620) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
• PubChem CID: 22513620
• Molecular Formula: C21H29N5O4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.19
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
• SMILES: CCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1OCC
• InChI: InChI=1S/C21H29N5O4S/c1-4-29-16-9-8-15(13-17(16)30-5-2)10-11-22-18(27)14-25(3)20-23-24-21(31-20)26-12-6-7-19(26)28/h8-9,13H,4-7,10-12,14H2,1-3H3,(H,22,27)
• InChIKey: NNOFPUGCOBKPOZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (CID 22513620) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is CCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?

The InChIKey is NNOFPUGCOBKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-4-29-16-9-8-15(13-17(16)30-5-2)10-11-22-18(27)14-25(3)20-23-24-21(31-20)26-12-6-7-19(26)28/h8-9,13H,4-7,10-12,14H2,1-3H3,(H,22,27).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide has a molecular weight of 447.56 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 22513620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).