2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide

C28H27N7O2S — CID 44546341

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 44546341) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide
• PubChem CID: 44546341
• Molecular Formula: C28H27N7O2S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide
• SMILES: Cc1cccc(-n2nnnc2SCC(=O)Nc2ccnn2Cc2ccc(OCc3ccccc3)cc2)c1C
• InChI: InChI=1S/C28H27N7O2S/c1-20-7-6-10-25(21(20)2)35-28(31-32-33-35)38-19-27(36)30-26-15-16-29-34(26)17-22-11-13-24(14-12-22)37-18-23-8-4-3-5-9-23/h3-16H,17-19H2,1-2H3,(H,30,36)
• InChIKey: HDWVHBPAUUWHGK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide?

The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide (CID 44546341) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide.

What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide?

The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)Nc2ccnn2Cc2ccc(OCc3ccccc3)cc2)c1C.

What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide?

The InChIKey is HDWVHBPAUUWHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-20-7-6-10-25(21(20)2)35-28(31-32-33-35)38-19-27(36)30-26-15-16-29-34(26)17-22-11-13-24(14-12-22)37-18-23-8-4-3-5-9-23/h3-16H,17-19H2,1-2H3,(H,30,36).

What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide?

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 525.64 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 44546341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).