6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide

C21H18BrFN4O2S2 — CID 25074029

About 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide

6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 25074029) has the molecular formula C21H18BrFN4O2S2 and a molecular weight of 521.44 g/mol. Its IUPAC name is 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 25074029
• Molecular Formula: C21H18BrFN4O2S2
• Molecular Weight: 521.44 g/mol
• Exact Mass: 520.00
• IUPAC Name: 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc(Br)n2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C21H18BrFN4O2S2/c1-12-25-18(19(31-12)13-5-7-14(23)8-6-13)21(29)27-11-30-10-15(27)9-24-20(28)16-3-2-4-17(22)26-16/h2-8,15H,9-11H2,1H3,(H,24,28)/t15-/m1/s1
• InChIKey: OBDAGOZBYOTWPN-OAHLLOKOSA-N
• XLogP: 4.36
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide (CID 25074029) is 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc(Br)n2)c(-c2ccc(F)cc2)s1.

What is the InChIKey of 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is OBDAGOZBYOTWPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18BrFN4O2S2/c1-12-25-18(19(31-12)13-5-7-14(23)8-6-13)21(29)27-11-30-10-15(27)9-24-20(28)16-3-2-4-17(22)26-16/h2-8,15H,9-11H2,1H3,(H,24,28)/t15-/m1/s1.

What are the key properties of 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?

6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 521.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25074029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).