N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C23H21FN4O5S — CID 3205360

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5S/c24-16-3-1-15(2-4-16)12-26-21(30)13-28(17-5-6-18-19(11-17)33-14-32-18)22(31)8-7-20(29)27-23-25-9-10-34-23/h1-6,9-11H,7-8,12-14H2,(H,26,30)(H,25,27,29)
InChIKeyLNQFPPVHVBERDF-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.08
Rot. Bonds9

About N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205360) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205360
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5S/c24-16-3-1-15(2-4-16)12-26-21(30)13-28(17-5-6-18-19(11-17)33-14-32-18)22(31)8-7-20(29)27-23-25-9-10-34-23/h1-6,9-11H,7-8,12-14H2,(H,26,30)(H,25,27,29)
InChIKeyLNQFPPVHVBERDF-UHFFFAOYSA-N
XLogP3.08
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205360) is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is LNQFPPVHVBERDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c24-16-3-1-15(2-4-16)12-26-21(30)13-28(17-5-6-18-19(11-17)33-14-32-18)22(31)8-7-20(29)27-23-25-9-10-34-23/h1-6,9-11H,7-8,12-14H2,(H,26,30)(H,25,27,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 484.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).