N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride

C24H23ClN4O2S — CID 24789753

IUPACN-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1.[Cl-]
InChIInChI=1S/C24H22N4O2S.ClH/c1-16-9-14-22(30-3)21(15-16)26-24-27-28(20-7-5-4-6-8-20)23(31-24)18-10-12-19(13-11-18)25-17(2)29;/h4-15H,1-3H3,(H,26,27);1H
InChIKeyULQKSUWZOPYTAE-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.11
Rot. Bonds6

About N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride

N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride (PubChem CID 24789753) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride.

Molecular Properties

Compound NameN-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride
PubChem CID24789753
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC NameN-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1.[Cl-]
InChIInChI=1S/C24H22N4O2S.ClH/c1-16-9-14-22(30-3)21(15-16)26-24-27-28(20-7-5-4-6-8-20)23(31-24)18-10-12-19(13-11-18)25-17(2)29;/h4-15H,1-3H3,(H,26,27);1H
InChIKeyULQKSUWZOPYTAE-UHFFFAOYSA-N
XLogP2.11
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide 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-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride?
The IUPAC name of N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride (CID 24789753) is N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride.
What is the SMILES notation for N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride?
The canonical SMILES for N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1.[Cl-].
What is the InChIKey of N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride?
The InChIKey is ULQKSUWZOPYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S.ClH/c1-16-9-14-22(30-3)21(15-16)26-24-27-28(20-7-5-4-6-8-20)23(31-24)18-10-12-19(13-11-18)25-17(2)29;/h4-15H,1-3H3,(H,26,27);1H.
What are the key properties of N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride?
N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride has a molecular weight of 466.99 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride is sourced from PubChem (CID 24789753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).