2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride

C23H22ClN3OS — CID 15317369

IUPAC2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride
SMILESCOc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccccc3)s2)cc1.[Cl-]
InChIInChI=1S/C23H21N3OS.ClH/c1-17-8-10-19(11-9-17)22-25-23(24-20-12-14-21(27-2)15-13-20)28-26(22)16-18-6-4-3-5-7-18;/h3-15H,16H2,1-2H3;1H
InChIKeyFKRBCLRMENRQGA-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.21
Rot. Bonds6

About 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride

2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride (PubChem CID 15317369) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride.

Molecular Properties

Compound Name2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride
PubChem CID15317369
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride
SMILESCOc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccccc3)s2)cc1.[Cl-]
InChIInChI=1S/C23H21N3OS.ClH/c1-17-8-10-19(11-9-17)22-25-23(24-20-12-14-21(27-2)15-13-20)28-26(22)16-18-6-4-3-5-7-18;/h3-15H,16H2,1-2H3;1H
InChIKeyFKRBCLRMENRQGA-UHFFFAOYSA-N
XLogP2.21
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride?
The IUPAC name of 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride (CID 15317369) is 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride.
What is the SMILES notation for 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride?
The canonical SMILES for 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride is COc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccccc3)s2)cc1.[Cl-].
What is the InChIKey of 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride?
The InChIKey is FKRBCLRMENRQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS.ClH/c1-17-8-10-19(11-9-17)22-25-23(24-20-12-14-21(27-2)15-13-20)28-26(22)16-18-6-4-3-5-7-18;/h3-15H,16H2,1-2H3;1H.
What are the key properties of 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride?
2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride has a molecular weight of 423.97 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride is sourced from PubChem (CID 15317369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).