2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C21H22N6O2S — CID 42068373

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 42068373) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• PubChem CID: 42068373
• Molecular Formula: C21H22N6O2S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• SMILES: Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1
• InChI: InChI=1S/C21H22N6O2S/c1-14-6-3-7-15(2)20(14)27-21(23-24-25-27)30-13-18(28)22-16-8-4-9-17(12-16)26-11-5-10-19(26)29/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,22,28)
• InChIKey: PJTRQQMWDPLZSX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 42068373) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1.

What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The InChIKey is PJTRQQMWDPLZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-6-3-7-15(2)20(14)27-21(23-24-25-27)30-13-18(28)22-16-8-4-9-17(12-16)26-11-5-10-19(26)29/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,22,28).

What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 42068373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).