5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C26H23ClN4O3S — CID 46332552

About 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332552) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332552
• Molecular Formula: C26H23ClN4O3S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.12
• IUPAC Name: 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NCCCc1ccccc1)c1ccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C26H23ClN4O3S/c27-20-10-14-22(15-11-20)34-17-23-30-31-26(35-23)25(33)29-21-12-8-19(9-13-21)24(32)28-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2,(H,28,32)(H,29,33)
• InChIKey: PYAKGIBQLLTQDR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332552) is 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCCCc1ccccc1)c1ccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PYAKGIBQLLTQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c27-20-10-14-22(15-11-20)34-17-23-30-31-26(35-23)25(33)29-21-12-8-19(9-13-21)24(32)28-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15H,4,7,16-17H2,(H,28,32)(H,29,33).

What are the key properties of 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 507.02 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).