1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid

C17H22N6O5S — CID 155940666

About 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid

1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid (PubChem CID 155940666) has the molecular formula C17H22N6O5S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid.

Molecular Properties

• Compound Name: 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid
• PubChem CID: 155940666
• Molecular Formula: C17H22N6O5S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.14
• IUPAC Name: 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid
• SMILES: CCOCc1nnc(N2CC(C(=O)NCc3cnc(C)cn3)CC2=O)s1.O=CO
• InChI: InChI=1S/C16H20N6O3S.CH2O2/c1-3-25-9-13-20-21-16(26-13)22-8-11(4-14(22)23)15(24)19-7-12-6-17-10(2)5-18-12;2-1-3/h5-6,11H,3-4,7-9H2,1-2H3,(H,19,24);1H,(H,2,3)
• InChIKey: YMLAQFOTKLAMRH-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 147.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid?

The IUPAC name of 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid (CID 155940666) is 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid.

What is the SMILES notation for 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid?

The canonical SMILES for 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid is CCOCc1nnc(N2CC(C(=O)NCc3cnc(C)cn3)CC2=O)s1.O=CO.

What is the InChIKey of 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid?

The InChIKey is YMLAQFOTKLAMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S.CH2O2/c1-3-25-9-13-20-21-16(26-13)22-8-11(4-14(22)23)15(24)19-7-12-6-17-10(2)5-18-12;2-1-3/h5-6,11H,3-4,7-9H2,1-2H3,(H,19,24);1H,(H,2,3).

What are the key properties of 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid?

1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid has a molecular weight of 422.47 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid is sourced from PubChem (CID 155940666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).