N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride

C27H22ClN3OS — CID 24789716

IUPACN,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILES[Cl-].c1ccc(COc2ccc(-c3sc(Nc4ccccc4)n[n+]3-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H22N3OS.ClH/c1-4-10-21(11-5-1)20-31-25-18-16-22(17-19-25)26-30(24-14-8-3-9-15-24)29-27(32-26)28-23-12-6-2-7-13-23;/h1-19H,20H2,(H,28,29);1H/q+1;/p-1
InChIKeyRWDBBQOJCMNMNG-UHFFFAOYSA-M
MW472.01 g/mol
LogP3.41
Rot. Bonds7

About N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride

N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789716) has the molecular formula C27H22ClN3OS and a molecular weight of 472.01 g/mol. Its IUPAC name is N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789716
Molecular FormulaC27H22ClN3OS
Molecular Weight472.01 g/mol
Exact Mass471.12
IUPAC NameN,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILES[Cl-].c1ccc(COc2ccc(-c3sc(Nc4ccccc4)n[n+]3-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H22N3OS.ClH/c1-4-10-21(11-5-1)20-31-25-18-16-22(17-19-25)26-30(24-14-8-3-9-15-24)29-27(32-26)28-23-12-6-2-7-13-23;/h1-19H,20H2,(H,28,29);1H/q+1;/p-1
InChIKeyRWDBBQOJCMNMNG-UHFFFAOYSA-M
XLogP3.41
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.41
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 N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789716) is N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is [Cl-].c1ccc(COc2ccc(-c3sc(Nc4ccccc4)n[n+]3-c3ccccc3)cc2)cc1.
What is the InChIKey of N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is RWDBBQOJCMNMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N3OS.ClH/c1-4-10-21(11-5-1)20-31-25-18-16-22(17-19-25)26-30(24-14-8-3-9-15-24)29-27(32-26)28-23-12-6-2-7-13-23;/h1-19H,20H2,(H,28,29);1H/q+1;/p-1.
What are the key properties of N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 472.01 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).