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

C22H28N4O5S — CID 58597613

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

3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58597613) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 58597613
• Molecular Formula: C22H28N4O5S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.18
• IUPAC Name: 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: Cc1cc([C@H](NC2=CS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)oc1C
• InChI: InChI=1S/C22H28N4O5S/c1-12(2)19(18-10-13(3)14(4)31-18)23-17-11-32(29,30)25-21(17)24-16-9-7-8-15(20(16)27)22(28)26(5)6/h7-12,19,23,27H,1-6H3,(H,24,25)/t19-/m1/s1
• InChIKey: SSFTZOOLRRBHNP-LJQANCHMSA-N
• XLogP: 3.29
• TPSA: 124.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58597613) is 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-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]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1cc([C@H](NC2=CS(=O)(=O)N=C2Nc2cccc(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]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is SSFTZOOLRRBHNP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-12(2)19(18-10-13(3)14(4)31-18)23-17-11-32(29,30)25-21(17)24-16-9-7-8-15(20(16)27)22(28)26(5)6/h7-12,19,23,27H,1-6H3,(H,24,25)/t19-/m1/s1.

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

3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 460.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58597613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).