4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

C13H19N5O6S2 — CID 67465587

IUPAC4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.CNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3.C4H6N4O3S2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(9)6-3-7-8-4(12-3)13(5,10)11/h2-4,9-13H,5H2,1H3;1H3,(H2,5,10,11)(H,6,7,9)/t9-;/m0./s1
InChIKeyPERWCXILBVJDCP-FVGYRXGTSA-N
MW405.46 g/mol
LogP-0.51
Rot. Bonds5

About 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 67465587) has the molecular formula C13H19N5O6S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID67465587
Molecular FormulaC13H19N5O6S2
Molecular Weight405.46 g/mol
Exact Mass405.08
IUPAC Name4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.CNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3.C4H6N4O3S2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(9)6-3-7-8-4(12-3)13(5,10)11/h2-4,9-13H,5H2,1H3;1H3,(H2,5,10,11)(H,6,7,9)/t9-;/m0./s1
InChIKeyPERWCXILBVJDCP-FVGYRXGTSA-N
XLogP-0.51
TPSA187.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (CID 67465587) is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is CC(=O)Nc1nnc(S(N)(=O)=O)s1.CNC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PERWCXILBVJDCP-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H13NO3.C4H6N4O3S2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(9)6-3-7-8-4(12-3)13(5,10)11/h2-4,9-13H,5H2,1H3;1H3,(H2,5,10,11)(H,6,7,9)/t9-;/m0./s1.
What are the key properties of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 405.46 g/mol, XLogP of -0.51, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 67465587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).