N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C25H27FN4O4S — CID 3205589

IUPACN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1
InChIInChI=1S/C25H27FN4O4S/c1-17-3-9-20(10-4-17)30(22(32)12-11-21(31)29-25-28-14-16-35-25)23(24(33)27-13-15-34-2)18-5-7-19(26)8-6-18/h3-10,14,16,23H,11-13,15H2,1-2H3,(H,27,33)(H,28,29,31)
InChIKeyZADBASSHWGZLEV-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.85
Rot. Bonds11

About N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205589) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205589
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1
InChIInChI=1S/C25H27FN4O4S/c1-17-3-9-20(10-4-17)30(22(32)12-11-21(31)29-25-28-14-16-35-25)23(24(33)27-13-15-34-2)18-5-7-19(26)8-6-18/h3-10,14,16,23H,11-13,15H2,1-2H3,(H,27,33)(H,28,29,31)
InChIKeyZADBASSHWGZLEV-UHFFFAOYSA-N
XLogP3.85
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205589) is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ZADBASSHWGZLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-17-3-9-20(10-4-17)30(22(32)12-11-21(31)29-25-28-14-16-35-25)23(24(33)27-13-15-34-2)18-5-7-19(26)8-6-18/h3-10,14,16,23H,11-13,15H2,1-2H3,(H,27,33)(H,28,29,31).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 498.58 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).