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

C17H18N5O3S2+ — CID 10046763

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C17H17N5O3S2/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/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1
InChIKeyLXQIIMCHLJPJFP-UHFFFAOYSA-O
MW404.50 g/mol
LogP1.40
Rot. Bonds5

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

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 10046763) has the molecular formula C17H18N5O3S2+ and a molecular weight of 404.50 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.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID10046763
Molecular FormulaC17H18N5O3S2+
Molecular Weight404.50 g/mol
Exact Mass404.08
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C17H17N5O3S2/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/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1
InChIKeyLXQIIMCHLJPJFP-UHFFFAOYSA-O
XLogP1.40
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (CID 10046763) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.
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?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.
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?
The InChIKey is LXQIIMCHLJPJFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N5O3S2/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/h3-9H,10H2,1-2H3,(H2-,18,19,20,23,24,25)/p+1.
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?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 404.50 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 10046763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).