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]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid

C90H98BrF3N20O24S4 — CID 161458396

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]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid

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]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid (PubChem CID 161458396) has the molecular formula C90H98BrF3N20O24S4 and a molecular weight of 2109.06 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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid.

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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid
• PubChem CID: 161458396
• Molecular Formula: C90H98BrF3N20O24S4
• Molecular Weight: 2109.06 g/mol
• Exact Mass: 2106.51
• 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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid
• SMILES: CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCC[C@@H](C(=O)O)C2)c1O)c1ccccc1.CN(C)C(=O)c1c(Br)ccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O
• InChI: InChI=1S/C24H27N5O6S.C23H26BrN5O6S.C23H27N5O6S.C20H18F3N5O6S/c1-2-18(15-8-4-3-5-9-15)25-21-22(28-36(34,35)27-21)26-19-12-6-11-17(20(19)30)23(31)29-13-7-10-16(14-29)24(32)33;1-23(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;1-23(2,3)19(13-9-10-16-17(11-13)34-12-33-16)25-21-20(26-35(31,32)27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5;1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-6,8-9,11-12,16,18,30H,2,7,10,13-14H2,1H3,(H,25,27)(H,26,28)(H,32,33);6-10,19,30H,11H2,1-5H3,(H,25,27)(H,26,28);6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27);3-8,16,29H,9H2,1-2H3,(H,24,26)(H,25,27)/t16-,18-;2*19-;16-/m1000/s1
• InChIKey: WBLVFUTVIGWQIY-ZNEDLLNQSA-N
• XLogP: 10.82
• TPSA: 586.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.06
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid?

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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid (CID 161458396) 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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid.

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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid?

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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid is CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N2CCC[C@@H](C(=O)O)C2)c1O)c1ccccc1.CN(C)C(=O)c1c(Br)ccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid?

The InChIKey is WBLVFUTVIGWQIY-ZNEDLLNQSA-N. The full InChI is InChI=1S/C24H27N5O6S.C23H26BrN5O6S.C23H27N5O6S.C20H18F3N5O6S/c1-2-18(15-8-4-3-5-9-15)25-21-22(28-36(34,35)27-21)26-19-12-6-11-17(20(19)30)23(31)29-13-7-10-16(14-29)24(32)33;1-23(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;1-23(2,3)19(13-9-10-16-17(11-13)34-12-33-16)25-21-20(26-35(31,32)27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5;1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-6,8-9,11-12,16,18,30H,2,7,10,13-14H2,1H3,(H,25,27)(H,26,28)(H,32,33);6-10,19,30H,11H2,1-5H3,(H,25,27)(H,26,28);6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27);3-8,16,29H,9H2,1-2H3,(H,24,26)(H,25,27)/t16-,18-;2*19-;16-/m1000/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]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid?

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]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid has a molecular weight of 2109.06 g/mol, XLogP of 10.82, 18 rotatable bonds, 13 hydrogen bond donors, and 31 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;3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;(3R)-1-[3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 161458396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).