5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C23H27ClN4OS — CID 56526696

About 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 56526696) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 56526696
• Molecular Formula: C23H27ClN4OS
• Molecular Weight: 443.02 g/mol
• Exact Mass: 442.16
• IUPAC Name: 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCc1ccc(NC(=O)c2nnc(CNC(CC)(CC)c3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C23H27ClN4OS/c1-4-16-7-13-19(14-8-16)26-21(29)22-28-27-20(30-22)15-25-23(5-2,6-3)17-9-11-18(24)12-10-17/h7-14,25H,4-6,15H2,1-3H3,(H,26,29)
• InChIKey: UDGQERNYCMWIPU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 56526696) is 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CNC(CC)(CC)c3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is UDGQERNYCMWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-4-16-7-13-19(14-8-16)26-21(29)22-28-27-20(30-22)15-25-23(5-2,6-3)17-9-11-18(24)12-10-17/h7-14,25H,4-6,15H2,1-3H3,(H,26,29).

What are the key properties of 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 443.02 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 56526696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).