N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide

C21H21ClN6O4S — CID 58893954

About N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide

N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide (PubChem CID 58893954) has the molecular formula C21H21ClN6O4S and a molecular weight of 488.96 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide
• PubChem CID: 58893954
• Molecular Formula: C21H21ClN6O4S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.10
• IUPAC Name: N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide
• SMILES: CN1CCc2nc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)c3cnco3)sc2C1
• InChI: InChI=1S/C21H21ClN6O4S/c1-28-7-6-14-17(10-28)33-21(27-14)20(31)26-15(16-9-23-11-32-16)8-24-18(29)19(30)25-13-4-2-12(22)3-5-13/h2-5,9,11,15H,6-8,10H2,1H3,(H,24,29)(H,25,30)(H,26,31)/t15-/m0/s1
• InChIKey: ABLWILJCRVOVMF-HNNXBMFYSA-N
• XLogP: 2.00
• TPSA: 129.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide?

The IUPAC name of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide (CID 58893954) is N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide.

What is the SMILES notation for N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide?

The canonical SMILES for N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide is CN1CCc2nc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)c3cnco3)sc2C1.

What is the InChIKey of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide?

The InChIKey is ABLWILJCRVOVMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S/c1-28-7-6-14-17(10-28)33-21(27-14)20(31)26-15(16-9-23-11-32-16)8-24-18(29)19(30)25-13-4-2-12(22)3-5-13/h2-5,9,11,15H,6-8,10H2,1H3,(H,24,29)(H,25,30)(H,26,31)/t15-/m0/s1.

What are the key properties of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide?

N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide has a molecular weight of 488.96 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide is sourced from PubChem (CID 58893954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).