5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C24H25ClN4OS — CID 24792181

IUPAC5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(N(C)C)cc2)s1.[Cl-]
InChIInChI=1S/C24H25N4OS.ClH/c1-17-10-15-22(29-4)21(16-17)25-24-26-28(20-8-6-5-7-9-20)23(30-24)18-11-13-19(14-12-18)27(2)3;/h5-16H,1-4H3,(H,25,26);1H/q+1;/p-1
InChIKeyCPZDXTWYXRBRFK-UHFFFAOYSA-M
MW453.01 g/mol
LogP2.22
Rot. Bonds6

About 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24792181) has the molecular formula C24H25ClN4OS and a molecular weight of 453.01 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24792181
Molecular FormulaC24H25ClN4OS
Molecular Weight453.01 g/mol
Exact Mass452.14
IUPAC Name5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(N(C)C)cc2)s1.[Cl-]
InChIInChI=1S/C24H25N4OS.ClH/c1-17-10-15-22(29-4)21(16-17)25-24-26-28(20-8-6-5-7-9-20)23(30-24)18-11-13-19(14-12-18)27(2)3;/h5-16H,1-4H3,(H,25,26);1H/q+1;/p-1
InChIKeyCPZDXTWYXRBRFK-UHFFFAOYSA-M
XLogP2.22
TPSA41.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477295
5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789692
5-(3-bromo-4-methoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789712
5-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789743
5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789745
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792218
5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24793780
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477293
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10906220
5-(2,6-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789720
4-[5-(2-Methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
CID 24789722
N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789724

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24792181) is 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(N(C)C)cc2)s1.[Cl-].
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is CPZDXTWYXRBRFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N4OS.ClH/c1-17-10-15-22(29-4)21(16-17)25-24-26-28(20-8-6-5-7-9-20)23(30-24)18-11-13-19(14-12-18)27(2)3;/h5-16H,1-4H3,(H,25,26);1H/q+1;/p-1.
What are the key properties of 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 453.01 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24792181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).