N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C27H24ClN3O2S — CID 24789730

IUPACN-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2c(OC)ccc3ccccc23)s1.[Cl-]
InChIInChI=1S/C27H24N3O2S.ClH/c1-18-13-15-23(31-2)22(17-18)28-27-29-30(20-10-5-4-6-11-20)26(33-27)25-21-12-8-7-9-19(21)14-16-24(25)32-3;/h4-17H,1-3H3,(H,28,29);1H/q+1;/p-1
InChIKeyFWBVXKKBTXILNP-UHFFFAOYSA-M
MW490.03 g/mol
LogP3.31
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789730) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789730
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC NameN-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2c(OC)ccc3ccccc23)s1.[Cl-]
InChIInChI=1S/C27H24N3O2S.ClH/c1-18-13-15-23(31-2)22(17-18)28-27-29-30(20-10-5-4-6-11-20)26(33-27)25-21-12-8-7-9-19(21)14-16-24(25)32-3;/h4-17H,1-3H3,(H,28,29);1H/q+1;/p-1
InChIKeyFWBVXKKBTXILNP-UHFFFAOYSA-M
XLogP3.31
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789730) is N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2c(OC)ccc3ccccc23)s1.[Cl-].
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is FWBVXKKBTXILNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N3O2S.ClH/c1-18-13-15-23(31-2)22(17-18)28-27-29-30(20-10-5-4-6-11-20)26(33-27)25-21-12-8-7-9-19(21)14-16-24(25)32-3;/h4-17H,1-3H3,(H,28,29);1H/q+1;/p-1.
What are the key properties of N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 490.03 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).