5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

C25H21Cl2N3O2S — CID 156849750

About 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid

5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 156849750) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 156849750
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
• SMILES: CC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H21Cl2N3O2S/c1-14(2)22-21(17-8-9-19(26)20(27)12-17)29-25(33-22)30-23-18(24(31)32)11-16(13-28-23)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: JVTLEFWWOKSUDT-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (CID 156849750) is 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is JVTLEFWWOKSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-14(2)22-21(17-8-9-19(26)20(27)12-17)29-25(33-22)30-23-18(24(31)32)11-16(13-28-23)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,31,32)(H,28,29,30).

What are the key properties of 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?

5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 498.44 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156849750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).