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

C18H20N5O3S2+ — CID 10625733

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIInChI=1S/C18H20N5O3S2/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/h4-10H,11H2,1-3H3,(H2,19,25,26)/q+1/b20-17-
InChIKeyUWIGEYBKDHPGMV-JZJYNLBNSA-N
MW418.52 g/mol
LogP0.83
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

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide (PubChem CID 10625733) has the molecular formula C18H20N5O3S2+ and a molecular weight of 418.52 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.

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
PubChem CID10625733
Molecular FormulaC18H20N5O3S2+
Molecular Weight418.52 g/mol
Exact Mass418.10
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIInChI=1S/C18H20N5O3S2/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/h4-10H,11H2,1-3H3,(H2,19,25,26)/q+1/b20-17-
InChIKeyUWIGEYBKDHPGMV-JZJYNLBNSA-N
XLogP0.83
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide?
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 (CID 10625733) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide.
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?
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 is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.
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?
The InChIKey is UWIGEYBKDHPGMV-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H20N5O3S2/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/h4-10H,11H2,1-3H3,(H2,19,25,26)/q+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?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide has a molecular weight of 418.52 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 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-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide is sourced from PubChem (CID 10625733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).