4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

C22H27N5O2S — CID 7549346

About 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (PubChem CID 7549346) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• PubChem CID: 7549346
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• SMILES: COc1ccc(-c2nnc(SC[C@H]3CN[C@@H](c4ccc(N(C)C)cc4)O3)n2C)cc1
• InChI: InChI=1S/C22H27N5O2S/c1-26(2)17-9-5-16(6-10-17)21-23-13-19(29-21)14-30-22-25-24-20(27(22)3)15-7-11-18(28-4)12-8-15/h5-12,19,21,23H,13-14H2,1-4H3/t19-,21-/m1/s1
• InChIKey: BNZKYDTZZKDMRG-TZIWHRDSSA-N
• XLogP: 3.34
• TPSA: 64.44 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	425.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (CID 7549346) is 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is COc1ccc(-c2nnc(SC[C@H]3CN[C@@H](c4ccc(N(C)C)cc4)O3)n2C)cc1.

What is the InChIKey of 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The InChIKey is BNZKYDTZZKDMRG-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26(2)17-9-5-16(6-10-17)21-23-13-19(29-21)14-30-22-25-24-20(27(22)3)15-7-11-18(28-4)12-8-15/h5-12,19,21,23H,13-14H2,1-4H3/t19-,21-/m1/s1.

What are the key properties of 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline has a molecular weight of 425.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7549346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).