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

C41H38Cl2N10O5S2 — CID 161114146

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid (PubChem CID 161114146) has the molecular formula C41H38Cl2N10O5S2 and a molecular weight of 885.86 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
• PubChem CID: 161114146
• Molecular Formula: C41H38Cl2N10O5S2
• Molecular Weight: 885.86 g/mol
• Exact Mass: 884.18
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
• SMILES: C.Cc1nc(-c2cncc(C(=O)NCCc3nc(-c4ccc(Cl)cc4)cs3)c2)no1.Cc1nc(-c2cncc(C(=O)O)c2)no1.NCCc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C20H16ClN5O2S.C11H11ClN2S.C9H7N3O3.CH4/c1-12-24-19(26-28-12)14-8-15(10-22-9-14)20(27)23-7-6-18-25-17(11-29-18)13-2-4-16(21)5-3-13;12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;1-5-11-8(12-15-5)6-2-7(9(13)14)4-10-3-6;/h2-5,8-11H,6-7H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-4H,1H3,(H,13,14);1H4
• InChIKey: UKCAEZWIHLSMIH-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 221.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.86
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid (CID 161114146) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid is C.Cc1nc(-c2cncc(C(=O)NCCc3nc(-c4ccc(Cl)cc4)cs3)c2)no1.Cc1nc(-c2cncc(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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid?

The InChIKey is UKCAEZWIHLSMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S.C11H11ClN2S.C9H7N3O3.CH4/c1-12-24-19(26-28-12)14-8-15(10-22-9-14)20(27)23-7-6-18-25-17(11-29-18)13-2-4-16(21)5-3-13;12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;1-5-11-8(12-15-5)6-2-7(9(13)14)4-10-3-6;/h2-5,8-11H,6-7H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-4H,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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid?

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine;N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid has a molecular weight of 885.86 g/mol, XLogP of 8.93, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;methane;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 161114146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).