2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C43H40Cl2N8O5S2 — CID 158762530

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 158762530) has the molecular formula C43H40Cl2N8O5S2 and a molecular weight of 883.88 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 158762530
• Molecular Formula: C43H40Cl2N8O5S2
• Molecular Weight: 883.88 g/mol
• Exact Mass: 882.19
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: C.Cc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccc(Cl)cc4)cs3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C21H17ClN4O2S.C11H11ClN2S.C10H8N2O3.CH4/c1-13-24-20(26-28-13)15-3-2-4-16(11-15)21(27)23-10-9-19-25-18(12-29-19)14-5-7-17(22)8-6-14;12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;/h2-8,11-12H,9-10H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14);1H4
• InChIKey: IOVVBVYTMRMQCN-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 196.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.88
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 158762530) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is C.Cc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccc(Cl)cc4)cs3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is IOVVBVYTMRMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S.C11H11ClN2S.C10H8N2O3.CH4/c1-13-24-20(26-28-13)15-3-2-4-16(11-15)21(27)23-10-9-19-25-18(12-29-19)14-5-7-17(22)8-6-14;12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;/h2-8,11-12H,9-10H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14);1H4.

What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 883.88 g/mol, XLogP of 10.14, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;methane;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 158762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).