5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H21ClN4O2S — CID 46320353

About 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320353) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46320353
• Molecular Formula: C21H21ClN4O2S
• Molecular Weight: 428.95 g/mol
• Exact Mass: 428.11
• IUPAC Name: 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCc2cccc(Cl)c2)s1
• InChI: InChI=1S/C21H21ClN4O2S/c1-14-6-2-3-9-17(14)24-20(28)21-26-25-19(29-21)11-5-10-18(27)23-13-15-7-4-8-16(22)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: CCRMYFGVOHFHTC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.95
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320353) is 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCc2cccc(Cl)c2)s1.

What is the InChIKey of 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is CCRMYFGVOHFHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14-6-2-3-9-17(14)24-20(28)21-26-25-19(29-21)11-5-10-18(27)23-13-15-7-4-8-16(22)12-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,27)(H,24,28).

What are the key properties of 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 428.95 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).