3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide

C23H26BrN5O6S — CID 135469183

About 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135469183) has the molecular formula C23H26BrN5O6S and a molecular weight of 580.46 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 135469183
• Molecular Formula: C23H26BrN5O6S
• Molecular Weight: 580.46 g/mol
• Exact Mass: 579.08
• IUPAC Name: 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1c(Br)ccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
• InChI: InChI=1S/C23H26BrN5O6S/c1-23(2,3)19(12-6-9-15-16(10-12)35-11-34-15)26-21-20(27-36(32,33)28-21)25-14-8-7-13(24)17(18(14)30)22(31)29(4)5/h6-10,19,30H,11H2,1-5H3,(H,25,27)(H,26,28)/t19-/m0/s1
• InChIKey: FUONTSDHPRTVQE-IBGZPJMESA-N
• XLogP: 3.43
• TPSA: 141.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide (CID 135469183) is 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1c(Br)ccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.

What is the InChIKey of 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is FUONTSDHPRTVQE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26BrN5O6S/c1-23(2,3)19(12-6-9-15-16(10-12)35-11-34-15)26-21-20(27-36(32,33)28-21)25-14-8-7-13(24)17(18(14)30)22(31)29(4)5/h6-10,19,30H,11H2,1-5H3,(H,25,27)(H,26,28)/t19-/m0/s1.

What are the key properties of 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide?

3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 580.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-6-bromo-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135469183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).