N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide

C21H19N5O3S — CID 46980724

About N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide

N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 46980724) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
• PubChem CID: 46980724
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
• SMILES: COc1cccc(CCc2nnc(NC(=O)Cn3ncc4ccccc4c3=O)s2)c1
• InChI: InChI=1S/C21H19N5O3S/c1-29-16-7-4-5-14(11-16)9-10-19-24-25-21(30-19)23-18(27)13-26-20(28)17-8-3-2-6-15(17)12-22-26/h2-8,11-12H,9-10,13H2,1H3,(H,23,25,27)
• InChIKey: NTTHMSZCDMGARR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 99.00 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	421.48
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?

The IUPAC name of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide (CID 46980724) is N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide.

What is the SMILES notation for N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?

The canonical SMILES for N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide is COc1cccc(CCc2nnc(NC(=O)Cn3ncc4ccccc4c3=O)s2)c1.

What is the InChIKey of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?

The InChIKey is NTTHMSZCDMGARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-29-16-7-4-5-14(11-16)9-10-19-24-25-21(30-19)23-18(27)13-26-20(28)17-8-3-2-6-15(17)12-22-26/h2-8,11-12H,9-10,13H2,1H3,(H,23,25,27).

What are the key properties of N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?

N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 46980724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).