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

C18H20ClN5O7S2 — CID 10625732

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H20N5O3S2.ClHO4/c1-12-9-15(14-7-5-4-6-8-14)10-13(2)23(12)11-16(24)20-17-22(3)21-18(27-17)28(19,25)26;2-1(3,4)5/h4-10H,11H2,1-3H3,(H2,19,25,26);(H,2,3,4,5)/q+1;/p-1/b20-17-;
InChIKeyUQUIVNVAMPCBLJ-BZHDPTRRSA-M
MW517.97 g/mol
LogP-3.93
Rot. Bonds4

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

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate (PubChem CID 10625732) has the molecular formula C18H20ClN5O7S2 and a molecular weight of 517.97 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
PubChem CID10625732
Molecular FormulaC18H20ClN5O7S2
Molecular Weight517.97 g/mol
Exact Mass517.05
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H20N5O3S2.ClHO4/c1-12-9-15(14-7-5-4-6-8-14)10-13(2)23(12)11-16(24)20-17-22(3)21-18(27-17)28(19,25)26;2-1(3,4)5/h4-10H,11H2,1-3H3,(H2,19,25,26);(H,2,3,4,5)/q+1;/p-1/b20-17-;
InChIKeyUQUIVNVAMPCBLJ-BZHDPTRRSA-M
XLogP-3.93
TPSA203.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate with MolForge

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

Launch Full Analysis

Related Compounds

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
N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
CID 10671476
N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate
CID 10674633
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
CID 10721281
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
CID 10767828
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
CID 10768593
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate
CID 22833027
N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
CID 22864792
N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate
CID 44332605
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate
CID 44332665
2,6-Dimethyl-4-phenyl-1-[(5-sulfamoyl-[1,3,4]thiadiazol-2-ylcarbamoyl)-methyl]-pyridinium; perchlorate
CID 10046763
2,6-Diisopropyl-1-[(3-methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-2-ylidenecarbamoyl)-methyl]-4-phenyl-pyridinium; perchlorate
CID 10674634

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate (CID 10625732) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
The InChIKey is UQUIVNVAMPCBLJ-BZHDPTRRSA-M. The full InChI is InChI=1S/C18H20N5O3S2.ClHO4/c1-12-9-15(14-7-5-4-6-8-14)10-13(2)23(12)11-16(24)20-17-22(3)21-18(27-17)28(19,25)26;2-1(3,4)5/h4-10H,11H2,1-3H3,(H2,19,25,26);(H,2,3,4,5)/q+1;/p-1/b20-17-;.
What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate has a molecular weight of 517.97 g/mol, XLogP of -3.93, 4 rotatable bonds, 1 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-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate is sourced from PubChem (CID 10625732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).