N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine

C22H21N5OS — CID 91963131

About N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine

N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine (PubChem CID 91963131) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine.

Molecular Properties

• Compound Name: N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
• PubChem CID: 91963131
• Molecular Formula: C22H21N5OS
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.15
• IUPAC Name: N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
• SMILES: Cc1c(-c2nnc3sc(CCN(C)Cc4ccccc4)nn23)oc2ccccc12
• InChI: InChI=1S/C22H21N5OS/c1-15-17-10-6-7-11-18(17)28-20(15)21-23-24-22-27(21)25-19(29-22)12-13-26(2)14-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3
• InChIKey: ACZPIRBGKWZZHR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 59.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?

The IUPAC name of N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine (CID 91963131) is N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine.

What is the SMILES notation for N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?

The canonical SMILES for N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine is Cc1c(-c2nnc3sc(CCN(C)Cc4ccccc4)nn23)oc2ccccc12.

What is the InChIKey of N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?

The InChIKey is ACZPIRBGKWZZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-17-10-6-7-11-18(17)28-20(15)21-23-24-22-27(21)25-19(29-22)12-13-26(2)14-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3.

What are the key properties of N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?

N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine has a molecular weight of 403.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine is sourced from PubChem (CID 91963131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).