2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate

C17H18ClN5O7S2 — CID 10767828

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17N5O3S2.ClHO4/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25;2-1(3,4)5/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25);(H,2,3,4,5)
InChIKeyPZADZOWZNUICQE-UHFFFAOYSA-N
MW503.95 g/mol
LogP-3.36
Rot. Bonds5

About 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate (PubChem CID 10767828) has the molecular formula C17H18ClN5O7S2 and a molecular weight of 503.95 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
PubChem CID10767828
Molecular FormulaC17H18ClN5O7S2
Molecular Weight503.95 g/mol
Exact Mass503.03
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17N5O3S2.ClHO4/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25;2-1(3,4)5/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25);(H,2,3,4,5)
InChIKeyPZADZOWZNUICQE-UHFFFAOYSA-N
XLogP-3.36
TPSA211.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 5-3.36
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-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate (CID 10767828) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The InChIKey is PZADZOWZNUICQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2.ClHO4/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)22(11)10-15(23)19-16-20-21-17(26-16)27(18,24)25;2-1(3,4)5/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25);(H,2,3,4,5).
What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate has a molecular weight of 503.95 g/mol, XLogP of -3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate is sourced from PubChem (CID 10767828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).