3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide

C70H83N15O12S3 — CID 160922933

About 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide (PubChem CID 160922933) has the molecular formula C70H83N15O12S3 and a molecular weight of 1422.73 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide
• PubChem CID: 160922933
• Molecular Formula: C70H83N15O12S3
• Molecular Weight: 1422.73 g/mol
• Exact Mass: 1421.55
• IUPAC Name: 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide
• SMILES: CC(C)(C)[C@@H](Nc1nsnc1Nc1cccc(C(N)=O)c1O)c1ccc2c(c1)OCO2.CN(C)C(=O)c1c(C(C)(C)C)ccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.CNC(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
• InChI: InChI=1S/C27H35N5O4S.C22H25N5O4S.C21H23N5O4S/c1-26(2,3)16-10-11-17(21(33)20(16)25(34)32(7)8)28-23-24(31-37-30-23)29-22(27(4,5)6)15-9-12-18-19(13-15)36-14-35-18;1-22(2,3)18(12-8-9-15-16(10-12)31-11-30-15)25-20-19(26-32-27-20)24-14-7-5-6-13(17(14)28)21(29)23-4;1-21(2,3)17(11-7-8-14-15(9-11)30-10-29-14)24-20-19(25-31-26-20)23-13-6-4-5-12(16(13)27)18(22)28/h9-13,22,33H,14H2,1-8H3,(H,28,30)(H,29,31);5-10,18,28H,11H2,1-4H3,(H,23,29)(H,24,26)(H,25,27);4-9,17,27H,10H2,1-3H3,(H2,22,28)(H,23,25)(H,24,26)/t22-;18-;17-/m000/s1
• InChIKey: SSGOKZRYZQQXQH-AAOMQCMWSA-N
• XLogP: 14.20
• TPSA: 358.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.73
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide?

The IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide (CID 160922933) is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide.

What is the SMILES notation for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide?

The canonical SMILES for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide is CC(C)(C)[C@@H](Nc1nsnc1Nc1cccc(C(N)=O)c1O)c1ccc2c(c1)OCO2.CN(C)C(=O)c1c(C(C)(C)C)ccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.CNC(=O)c1cccc(Nc2nsnc2N[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]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide?

The InChIKey is SSGOKZRYZQQXQH-AAOMQCMWSA-N. The full InChI is InChI=1S/C27H35N5O4S.C22H25N5O4S.C21H23N5O4S/c1-26(2,3)16-10-11-17(21(33)20(16)25(34)32(7)8)28-23-24(31-37-30-23)29-22(27(4,5)6)15-9-12-18-19(13-15)36-14-35-18;1-22(2,3)18(12-8-9-15-16(10-12)31-11-30-15)25-20-19(26-32-27-20)24-14-7-5-6-13(17(14)28)21(29)23-4;1-21(2,3)17(11-7-8-14-15(9-11)30-10-29-14)24-20-19(25-31-26-20)23-13-6-4-5-12(16(13)27)18(22)28/h9-13,22,33H,14H2,1-8H3,(H,28,30)(H,29,31);5-10,18,28H,11H2,1-4H3,(H,23,29)(H,24,26)(H,25,27);4-9,17,27H,10H2,1-3H3,(H2,22,28)(H,23,25)(H,24,26)/t22-;18-;17-/m000/s1.

What are the key properties of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide?

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide has a molecular weight of 1422.73 g/mol, XLogP of 14.20, 18 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 160922933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).