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

C24H23N4O2S+ — CID 24789754

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

N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide (PubChem CID 24789754) has the molecular formula C24H23N4O2S+ and a molecular weight of 431.54 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.

Molecular Properties

• Compound Name: N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide
• PubChem CID: 24789754
• Molecular Formula: C24H23N4O2S+
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.15
• IUPAC Name: N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide
• SMILES: COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1
• InChI: InChI=1S/C24H22N4O2S/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)/p+1
• InChIKey: DYIGBTZHBPKEKP-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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?

The IUPAC name of N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide (CID 24789754) is N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide.

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?

The canonical SMILES for N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1.

What is the InChIKey of N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide?

The InChIKey is DYIGBTZHBPKEKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N4O2S/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)/p+1.

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?

N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 5.11, 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 is sourced from PubChem (CID 24789754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).