N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

C26H32ClFN6O4S — CID 58208872

About N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (PubChem CID 58208872) has the molecular formula C26H32ClFN6O4S and a molecular weight of 579.10 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.

Molecular Properties

• Compound Name: N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
• PubChem CID: 58208872
• Molecular Formula: C26H32ClFN6O4S
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.19
• IUPAC Name: N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
• SMILES: CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
• InChI: InChI=1S/C26H32ClFN6O4S/c1-4-34(3)26(38)14-5-8-18(30-23(36)22(35)29-15-6-7-16(27)17(28)12-15)20(11-14)31-24(37)25-32-19-9-10-33(2)13-21(19)39-25/h6-7,12,14,18,20H,4-5,8-11,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,18-,20+/m0/s1
• InChIKey: PEZYRIWNBXFIHS-ADLFWFRXSA-N
• XLogP: 2.42
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (CID 58208872) is N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.

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

The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.

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

The InChIKey is PEZYRIWNBXFIHS-ADLFWFRXSA-N. The full InChI is InChI=1S/C26H32ClFN6O4S/c1-4-34(3)26(38)14-5-8-18(30-23(36)22(35)29-15-6-7-16(27)17(28)12-15)20(11-14)31-24(37)25-32-19-9-10-33(2)13-21(19)39-25/h6-7,12,14,18,20H,4-5,8-11,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,18-,20+/m0/s1.

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

N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide has a molecular weight of 579.10 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is sourced from PubChem (CID 58208872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).