2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C24H30ClN9O3S — CID 137464944

About 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137464944) has the molecular formula C24H30ClN9O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137464944
• Molecular Formula: C24H30ClN9O3S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2CCCN2C(=O)c2cn3cc(Cl)ccc3n2)n1
• InChI: InChI=1S/C24H30ClN9O3S/c1-28-20(35)15(5-2-3-9-29-24(26)27)31-21(36)17-13-38-22(32-17)18-6-4-10-34(18)23(37)16-12-33-11-14(25)7-8-19(33)30-16/h7-8,11-13,15,18H,2-6,9-10H2,1H3,(H,28,35)(H,31,36)(H4,26,27,29)/t15-,18-/m0/s1
• InChIKey: JYHRVUUCZYFFGN-YJBOKZPZSA-N
• XLogP: 1.71
• TPSA: 173.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137464944) is 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2CCCN2C(=O)c2cn3cc(Cl)ccc3n2)n1.

What is the InChIKey of 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is JYHRVUUCZYFFGN-YJBOKZPZSA-N. The full InChI is InChI=1S/C24H30ClN9O3S/c1-28-20(35)15(5-2-3-9-29-24(26)27)31-21(36)17-13-38-22(32-17)18-6-4-10-34(18)23(37)16-12-33-11-14(25)7-8-19(33)30-16/h7-8,11-13,15,18H,2-6,9-10H2,1H3,(H,28,35)(H,31,36)(H4,26,27,29)/t15-,18-/m0/s1.

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

2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 560.08 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).