3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H31N5O4 — CID 135458327

About 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135458327) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 135458327
• Molecular Formula: C23H31N5O4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC(C)c1coc([C@H](Nc2nonc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)c1
• InChI: InChI=1S/C23H31N5O4/c1-13(2)14-11-17(31-12-14)19(23(3,4)5)25-21-20(26-32-27-21)24-16-10-8-9-15(18(16)29)22(30)28(6)7/h8-13,19,29H,1-7H3,(H,24,26)(H,25,27)/t19-/m0/s1
• InChIKey: FFHCZLRZAUDLKJ-IBGZPJMESA-N
• XLogP: 5.14
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.14
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)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135458327) is 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

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

The canonical SMILES for 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC(C)c1coc([C@H](Nc2nonc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)c1.

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

The InChIKey is FFHCZLRZAUDLKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N5O4/c1-13(2)14-11-17(31-12-14)19(23(3,4)5)25-21-20(26-32-27-21)24-16-10-8-9-15(18(16)29)22(30)28(6)7/h8-13,19,29H,1-7H3,(H,24,26)(H,25,27)/t19-/m0/s1.

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

3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135458327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).