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

C25H25ClN8O2S — CID 137464984

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

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 137464984) has the molecular formula C25H25ClN8O2S and a molecular weight of 537.05 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(4-carbamimidoylphenyl)ethyl]-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-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137464984
• Molecular Formula: C25H25ClN8O2S
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.15
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCNC(=O)c2csc([C@@H]3C[C@@H](N)CN3C(=O)c3cn4cc(Cl)ccc4n3)n2)cc1
• InChI: InChI=1S/C25H25ClN8O2S/c26-16-5-6-21-31-18(12-33(21)10-16)25(36)34-11-17(27)9-20(34)24-32-19(13-37-24)23(35)30-8-7-14-1-3-15(4-2-14)22(28)29/h1-6,10,12-13,17,20H,7-9,11,27H2,(H3,28,29)(H,30,35)/t17-,20+/m1/s1
• InChIKey: VMZMWVBYMSGTPQ-XLIONFOSSA-N
• XLogP: 2.62
• TPSA: 155.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.05
LogP ≤ 5	2.62
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-[2-(4-carbamimidoylphenyl)ethyl]-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-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 137464984) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(4-carbamimidoylphenyl)ethyl]-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-[2-(4-carbamimidoylphenyl)ethyl]-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-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide is [H]/N=C(\N)c1ccc(CCNC(=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-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VMZMWVBYMSGTPQ-XLIONFOSSA-N. The full InChI is InChI=1S/C25H25ClN8O2S/c26-16-5-6-21-31-18(12-33(21)10-16)25(36)34-11-17(27)9-20(34)24-32-19(13-37-24)23(35)30-8-7-14-1-3-15(4-2-14)22(28)29/h1-6,10,12-13,17,20H,7-9,11,27H2,(H3,28,29)(H,30,35)/t17-,20+/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-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.05 g/mol, XLogP of 2.62, 7 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-[2-(4-carbamimidoylphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).