N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline

C20H25N5O2S — CID 7547479

About N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline

N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline (PubChem CID 7547479) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
• PubChem CID: 7547479
• Molecular Formula: C20H25N5O2S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.17
• IUPAC Name: N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
• SMILES: Cc1occc1-c1nnc(SC[C@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)n1C
• InChI: InChI=1S/C20H25N5O2S/c1-13-17(9-10-26-13)18-22-23-20(25(18)4)28-12-16-11-21-19(27-16)14-5-7-15(8-6-14)24(2)3/h5-10,16,19,21H,11-12H2,1-4H3/t16-,19+/m1/s1
• InChIKey: WOQQIOSODWZOCY-APWZRJJASA-N
• XLogP: 3.23
• TPSA: 68.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	3.23
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 N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline?

The IUPAC name of N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline (CID 7547479) is N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline.

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

The canonical SMILES for N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline is Cc1occc1-c1nnc(SC[C@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)n1C.

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

The InChIKey is WOQQIOSODWZOCY-APWZRJJASA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-13-17(9-10-26-13)18-22-23-20(25(18)4)28-12-16-11-21-19(27-16)14-5-7-15(8-6-14)24(2)3/h5-10,16,19,21H,11-12H2,1-4H3/t16-,19+/m1/s1.

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

N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline has a molecular weight of 399.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(2S,5R)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline is sourced from PubChem (CID 7547479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).