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

C22H28N5O3S2+ — CID 10674634

IUPACN-(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
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIInChI=1S/C22H28N5O3S2/c1-14(2)18-11-17(16-9-7-6-8-10-16)12-19(15(3)4)27(18)13-20(28)24-21-26(5)25-22(31-21)32(23,29)30/h6-12,14-15H,13H2,1-5H3,(H2,23,29,30)/q+1/b24-21-
InChIKeyRTYOHMFZZPUBBL-FLFQWRMESA-N
MW474.63 g/mol
LogP2.46
Rot. Bonds6

About 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

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 (PubChem CID 10674634) has the molecular formula C22H28N5O3S2+ and a molecular weight of 474.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID10674634
Molecular FormulaC22H28N5O3S2+
Molecular Weight474.63 g/mol
Exact Mass474.16
IUPAC NameN-(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
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIInChI=1S/C22H28N5O3S2/c1-14(2)18-11-17(16-9-7-6-8-10-16)12-19(15(3)4)27(18)13-20(28)24-21-26(5)25-22(31-21)32(23,29)30/h6-12,14-15H,13H2,1-5H3,(H2,23,29,30)/q+1/b24-21-
InChIKeyRTYOHMFZZPUBBL-FLFQWRMESA-N
XLogP2.46
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.46
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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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
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
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
N-(diaminomethylidene)-2-[2-[4-(methanesulfonamido)phenyl]-5-phenylpyrrol-1-yl]acetamide
CID 44447463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 10674634) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.
What is the InChIKey of 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?
The InChIKey is RTYOHMFZZPUBBL-FLFQWRMESA-N. The full InChI is InChI=1S/C22H28N5O3S2/c1-14(2)18-11-17(16-9-7-6-8-10-16)12-19(15(3)4)27(18)13-20(28)24-21-26(5)25-22(31-21)32(23,29)30/h6-12,14-15H,13H2,1-5H3,(H2,23,29,30)/q+1/b24-21-.
What are the key properties of 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?
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 has a molecular weight of 474.63 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10674634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).