3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

C21H20N4O3S — CID 17203151

About 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17203151) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 17203151
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4cccc(C)c4)C3)s2)c1
• InChI: InChI=1S/C21H20N4O3S/c1-13-5-3-7-16(9-13)25-12-15(11-18(25)26)20-23-24-21(29-20)22-19(27)14-6-4-8-17(10-14)28-2/h3-10,15H,11-12H2,1-2H3,(H,22,24,27)
• InChIKey: YNUWQOYOMWQIDQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17203151) is 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4cccc(C)c4)C3)s2)c1.

What is the InChIKey of 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is YNUWQOYOMWQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-5-3-7-16(9-13)25-12-15(11-18(25)26)20-23-24-21(29-20)22-19(27)14-6-4-8-17(10-14)28-2/h3-10,15H,11-12H2,1-2H3,(H,22,24,27).

What are the key properties of 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?

3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17203151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).