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

C21H25N5O2S — CID 7550551

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

4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (PubChem CID 7550551) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• PubChem CID: 7550551
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: 4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• SMILES: COc1cccc(-n2cnnc2SC[C@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)c1
• InChI: InChI=1S/C21H25N5O2S/c1-25(2)16-9-7-15(8-10-16)20-22-12-19(28-20)13-29-21-24-23-14-26(21)17-5-4-6-18(11-17)27-3/h4-11,14,19-20,22H,12-13H2,1-3H3/t19-,20-/m1/s1
• InChIKey: QXUFHZFUYGYVPE-WOJBJXKFSA-N
• XLogP: 3.12
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.12
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-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (CID 7550551) is 4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is COc1cccc(-n2cnnc2SC[C@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)c1.

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

The InChIKey is QXUFHZFUYGYVPE-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-25(2)16-9-7-15(8-10-16)20-22-12-19(28-20)13-29-21-24-23-14-26(21)17-5-4-6-18(11-17)27-3/h4-11,14,19-20,22H,12-13H2,1-3H3/t19-,20-/m1/s1.

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

4-[(2R,5R)-5-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline has a molecular weight of 411.53 g/mol, XLogP of 3.12, 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-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7550551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).