(2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

C16H19N5O5S2 — CID 155510724

IUPAC(2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESNS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1
InChIInChI=1S/C16H19N5O5S2/c17-28(23,24)16-20-19-15(27-16)18-14(22)12(10-11-6-2-1-3-7-11)21-26-13-8-4-5-9-25-13/h1-3,6-7,13H,4-5,8-10H2,(H2,17,23,24)(H,18,19,22)/b21-12+
InChIKeyBFQIOPJKPBQOPR-CIAFOILYSA-N
MW425.49 g/mol
LogP1.27
Rot. Bonds7

About (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

(2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 155510724) has the molecular formula C16H19N5O5S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID155510724
Molecular FormulaC16H19N5O5S2
Molecular Weight425.49 g/mol
Exact Mass425.08
IUPAC Name(2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESNS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1
InChIInChI=1S/C16H19N5O5S2/c17-28(23,24)16-20-19-15(27-16)18-14(22)12(10-11-6-2-1-3-7-11)21-26-13-8-4-5-9-25-13/h1-3,6-7,13H,4-5,8-10H2,(H2,17,23,24)(H,18,19,22)/b21-12+
InChIKeyBFQIOPJKPBQOPR-CIAFOILYSA-N
XLogP1.27
TPSA145.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide (CID 155510724) is (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1.
What is the InChIKey of (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BFQIOPJKPBQOPR-CIAFOILYSA-N. The full InChI is InChI=1S/C16H19N5O5S2/c17-28(23,24)16-20-19-15(27-16)18-14(22)12(10-11-6-2-1-3-7-11)21-26-13-8-4-5-9-25-13/h1-3,6-7,13H,4-5,8-10H2,(H2,17,23,24)(H,18,19,22)/b21-12+.
What are the key properties of (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide?
(2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 425.49 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(oxan-2-yloxyimino)-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 155510724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).