2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide

C24H23ClN8O2S — CID 137465056

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 137465056) has the molecular formula C24H23ClN8O2S and a molecular weight of 523.02 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137465056
• Molecular Formula: C24H23ClN8O2S
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)c2csc([C@@H]3C[C@@H](N)CN3C(=O)c3cn4cc(Cl)ccc4n3)n2)cc1
• InChI: InChI=1S/C24H23ClN8O2S/c25-15-5-6-20-30-17(11-32(20)9-15)24(35)33-10-16(26)7-19(33)23-31-18(12-36-23)22(34)29-8-13-1-3-14(4-2-13)21(27)28/h1-6,9,11-12,16,19H,7-8,10,26H2,(H3,27,28)(H,29,34)/t16-,19+/m1/s1
• InChIKey: ISBGVOZOKHEQDV-APWZRJJASA-N
• XLogP: 2.57
• TPSA: 155.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 137465056) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2csc([C@@H]3C[C@@H](N)CN3C(=O)c3cn4cc(Cl)ccc4n3)n2)cc1.

What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ISBGVOZOKHEQDV-APWZRJJASA-N. The full InChI is InChI=1S/C24H23ClN8O2S/c25-15-5-6-20-30-17(11-32(20)9-15)24(35)33-10-16(26)7-19(33)23-31-18(12-36-23)22(34)29-8-13-1-3-14(4-2-13)21(27)28/h1-6,9,11-12,16,19H,7-8,10,26H2,(H3,27,28)(H,29,34)/t16-,19+/m1/s1.

What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.02 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(4-carbamimidoylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).