5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C20H21ClN4OS — CID 37224761

About 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 37224761) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 37224761
• Molecular Formula: C20H21ClN4OS
• Molecular Weight: 400.94 g/mol
• Exact Mass: 400.11
• IUPAC Name: 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2nnc(CN[C@H](C)c3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)11-23-19(26)20-25-24-18(27-20)12-22-14(2)16-5-3-4-6-17(16)21/h3-10,14,22H,11-12H2,1-2H3,(H,23,26)/t14-/m1/s1
• InChIKey: CWTVZRNDMDATND-CQSZACIVSA-N
• XLogP: 4.28
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.94
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 37224761) is 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CN[C@H](C)c3ccccc3Cl)s2)cc1.

What is the InChIKey of 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is CWTVZRNDMDATND-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)11-23-19(26)20-25-24-18(27-20)12-22-14(2)16-5-3-4-6-17(16)21/h3-10,14,22H,11-12H2,1-2H3,(H,23,26)/t14-/m1/s1.

What are the key properties of 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 37224761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).