N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide

C21H25N5O2S — CID 7856057

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 7856057) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
• PubChem CID: 7856057
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
• SMILES: COc1ccc(C)cc1-n1nnnc1SCC(=O)N[C@@H](C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C21H25N5O2S/c1-13-6-9-19(28-5)18(10-13)26-21(23-24-25-26)29-12-20(27)22-16(4)17-8-7-14(2)15(3)11-17/h6-11,16H,12H2,1-5H3,(H,22,27)/t16-/m0/s1
• InChIKey: WLYXBDRETJAVAK-INIZCTEOSA-N
• XLogP: 3.57
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 7856057) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(C)cc1-n1nnnc1SCC(=O)N[C@@H](C)c1ccc(C)c(C)c1.

What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

The InChIKey is WLYXBDRETJAVAK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13-6-9-19(28-5)18(10-13)26-21(23-24-25-26)29-12-20(27)22-16(4)17-8-7-14(2)15(3)11-17/h6-11,16H,12H2,1-5H3,(H,22,27)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide?

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 411.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 7856057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).