2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate

C21H26ClN5O7S2 — CID 10578774

IUPAC2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25N5O3S2.ClHO4/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29;2-1(3,4)5/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29);(H,2,3,4,5)
InChIKeyMDUXLJBLSCYABB-UHFFFAOYSA-N
MW560.05 g/mol
LogP-1.73
Rot. Bonds7

About 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate

2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate (PubChem CID 10578774) has the molecular formula C21H26ClN5O7S2 and a molecular weight of 560.05 g/mol. Its IUPAC name is 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate.

Molecular Properties

Compound Name2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
PubChem CID10578774
Molecular FormulaC21H26ClN5O7S2
Molecular Weight560.05 g/mol
Exact Mass559.10
IUPAC Name2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25N5O3S2.ClHO4/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29;2-1(3,4)5/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29);(H,2,3,4,5)
InChIKeyMDUXLJBLSCYABB-UHFFFAOYSA-N
XLogP-1.73
TPSA211.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The IUPAC name of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate (CID 10578774) is 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate.
What is the SMILES notation for 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The canonical SMILES for 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The InChIKey is MDUXLJBLSCYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2.ClHO4/c1-13(2)17-10-16(15-8-6-5-7-9-15)11-18(14(3)4)26(17)12-19(27)23-20-24-25-21(30-20)31(22,28)29;2-1(3,4)5/h5-11,13-14H,12H2,1-4H3,(H2-,22,23,24,27,28,29);(H,2,3,4,5).
What are the key properties of 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate has a molecular weight of 560.05 g/mol, XLogP of -1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate is sourced from PubChem (CID 10578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).