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

C23H28ClN5O3S — CID 67056458

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

N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide (PubChem CID 67056458) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide.

Molecular Properties

• Compound Name: N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide
• PubChem CID: 67056458
• Molecular Formula: C23H28ClN5O3S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.16
• IUPAC Name: N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide
• SMILES: CN1CCc2nc(C(=O)N[C@@H]3CCCCC[C@H]3NC(=O)C(=O)Nc3ccc(Cl)cc3)sc2C1
• InChI: InChI=1S/C23H28ClN5O3S/c1-29-12-11-18-19(13-29)33-23(28-18)22(32)27-17-6-4-2-3-5-16(17)26-21(31)20(30)25-15-9-7-14(24)8-10-15/h7-10,16-17H,2-6,11-13H2,1H3,(H,25,30)(H,26,31)(H,27,32)/t16-,17-/m1/s1
• InChIKey: QKLHCGDMYBFXHO-IAGOWNOFSA-N
• XLogP: 2.97
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide?

The IUPAC name of N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide (CID 67056458) is N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide.

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

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

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

The InChIKey is QKLHCGDMYBFXHO-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-29-12-11-18-19(13-29)33-23(28-18)22(32)27-17-6-4-2-3-5-16(17)26-21(31)20(30)25-15-9-7-14(24)8-10-15/h7-10,16-17H,2-6,11-13H2,1H3,(H,25,30)(H,26,31)(H,27,32)/t16-,17-/m1/s1.

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

N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide has a molecular weight of 490.03 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide is sourced from PubChem (CID 67056458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).