N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid

C24H29FN4O7S — CID 175654234

About N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid (PubChem CID 175654234) has the molecular formula C24H29FN4O7S and a molecular weight of 536.58 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid.

Molecular Properties

• Compound Name: N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid
• PubChem CID: 175654234
• Molecular Formula: C24H29FN4O7S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid
• SMILES: Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)n1.O=C(O)C(=O)O
• InChI: InChI=1S/C22H27FN4O3S.C2H2O4/c1-15-14-31-22(24-15)26-19(28)11-12-21(30)27(18-9-7-16(23)8-10-18)13-20(29)25-17-5-3-2-4-6-17;3-1(4)2(5)6/h7-10,14,17H,2-6,11-13H2,1H3,(H,25,29)(H,24,26,28);(H,3,4)(H,5,6)
• InChIKey: VZIWNWGKDVBQKU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 166.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
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'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid?

The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid (CID 175654234) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid.

What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid?

The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid is Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)n1.O=C(O)C(=O)O.

What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid?

The InChIKey is VZIWNWGKDVBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S.C2H2O4/c1-15-14-31-22(24-15)26-19(28)11-12-21(30)27(18-9-7-16(23)8-10-18)13-20(29)25-17-5-3-2-4-6-17;3-1(4)2(5)6/h7-10,14,17H,2-6,11-13H2,1H3,(H,25,29)(H,24,26,28);(H,3,4)(H,5,6).

What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid?

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid has a molecular weight of 536.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid is sourced from PubChem (CID 175654234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).