3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide

C21H17ClN4O5S — CID 43975061

About 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 43975061) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 43975061
• Molecular Formula: C21H17ClN4O5S
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.06
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(S(C)(=O)=O)cc2)o1
• InChI: InChI=1S/C21H17ClN4O5S/c1-12-18(19(26-31-12)15-5-3-4-6-16(15)22)20(27)23-21-25-24-17(30-21)11-13-7-9-14(10-8-13)32(2,28)29/h3-10H,11H2,1-2H3,(H,23,25,27)
• InChIKey: BLOFHAISGYCQLQ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 128.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide (CID 43975061) is 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(S(C)(=O)=O)cc2)o1.

What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The InChIKey is BLOFHAISGYCQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-12-18(19(26-31-12)15-5-3-4-6-16(15)22)20(27)23-21-25-24-17(30-21)11-13-7-9-14(10-8-13)32(2,28)29/h3-10H,11H2,1-2H3,(H,23,25,27).

What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 472.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 43975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).