2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid

C28H28N6O2S — CID 69007839

About 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid

2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid (PubChem CID 69007839) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid
• PubChem CID: 69007839
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid
• SMILES: CCc1cc(C#N)cc(C)c1NC(Cc1ccc(-c2nc(CNc3cc(C)ccn3)ns2)cc1)C(=O)O
• InChI: InChI=1S/C28H28N6O2S/c1-4-21-13-20(15-29)12-18(3)26(21)32-23(28(35)36)14-19-5-7-22(8-6-19)27-33-25(34-37-27)16-31-24-11-17(2)9-10-30-24/h5-13,23,32H,4,14,16H2,1-3H3,(H,30,31)(H,35,36)
• InChIKey: OPMDNUFUNCIMPH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 123.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid?

The IUPAC name of 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid (CID 69007839) is 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid?

The canonical SMILES for 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid is CCc1cc(C#N)cc(C)c1NC(Cc1ccc(-c2nc(CNc3cc(C)ccn3)ns2)cc1)C(=O)O.

What is the InChIKey of 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid?

The InChIKey is OPMDNUFUNCIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-4-21-13-20(15-29)12-18(3)26(21)32-23(28(35)36)14-19-5-7-22(8-6-19)27-33-25(34-37-27)16-31-24-11-17(2)9-10-30-24/h5-13,23,32H,4,14,16H2,1-3H3,(H,30,31)(H,35,36).

What are the key properties of 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid?

2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid has a molecular weight of 512.64 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyano-2-ethyl-6-methylanilino)-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2,4-thiadiazol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 69007839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).