2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid

C23H25Cl2N3O2S — CID 156849666

About 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid (PubChem CID 156849666) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid
• PubChem CID: 156849666
• Molecular Formula: C23H25Cl2N3O2S
• Molecular Weight: 478.45 g/mol
• Exact Mass: 477.10
• IUPAC Name: 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid
• SMILES: Cc1cc(CC(CNc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)C(=O)O)ccn1
• InChI: InChI=1S/C23H25Cl2N3O2S/c1-13(2)8-20-21(16-4-5-18(24)19(25)11-16)28-23(31-20)27-12-17(22(29)30)10-15-6-7-26-14(3)9-15/h4-7,9,11,13,17H,8,10,12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: ZYHVTTCCGMXIFY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid?

The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid (CID 156849666) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid.

What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid?

The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid is Cc1cc(CC(CNc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)C(=O)O)ccn1.

What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid?

The InChIKey is ZYHVTTCCGMXIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c1-13(2)8-20-21(16-4-5-18(24)19(25)11-16)28-23(31-20)27-12-17(22(29)30)10-15-6-7-26-14(3)9-15/h4-7,9,11,13,17H,8,10,12H2,1-3H3,(H,27,28)(H,29,30).

What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid?

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid has a molecular weight of 478.45 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-4-pyridinyl)propanoic acid is sourced from PubChem (CID 156849666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).