3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C21H27N5O4 — CID 135458331

About 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135458331) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 135458331
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: Cc1cc([C@H](Nc2nonc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)oc1C
• InChI: InChI=1S/C21H27N5O4/c1-11(2)17(16-10-12(3)13(4)29-16)23-20-19(24-30-25-20)22-15-9-7-8-14(18(15)27)21(28)26(5)6/h7-11,17,27H,1-6H3,(H,22,24)(H,23,25)/t17-/m1/s1
• InChIKey: GCBIIQBXDCUROX-QGZVFWFLSA-N
• XLogP: 4.24
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135458331) is 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1cc([C@H](Nc2nonc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)oc1C.

What is the InChIKey of 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is GCBIIQBXDCUROX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-11(2)17(16-10-12(3)13(4)29-16)23-20-19(24-30-25-20)22-15-9-7-8-14(18(15)27)21(28)26(5)6/h7-11,17,27H,1-6H3,(H,22,24)(H,23,25)/t17-/m1/s1.

What are the key properties of 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 413.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135458331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).