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

C23H18ClN5O3S — CID 46332178

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

5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332178) has the molecular formula C23H18ClN5O3S and a molecular weight of 479.95 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46332178
• Molecular Formula: C23H18ClN5O3S
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.08
• IUPAC Name: 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NCc1cccnc1)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C23H18ClN5O3S/c24-17-6-8-19(9-7-17)32-14-20-28-29-23(33-20)22(31)27-18-5-1-4-16(11-18)21(30)26-13-15-3-2-10-25-12-15/h1-12H,13-14H2,(H,26,30)(H,27,31)
• InChIKey: ARYTWWNDDYGYGK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332178) is 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1cccnc1)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1.

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

The InChIKey is ARYTWWNDDYGYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S/c24-17-6-8-19(9-7-17)32-14-20-28-29-23(33-20)22(31)27-18-5-1-4-16(11-18)21(30)26-13-15-3-2-10-25-12-15/h1-12H,13-14H2,(H,26,30)(H,27,31).

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

5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 479.95 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).