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

C22H20F2N4O3S — CID 3205375

IUPACN'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C22H20F2N4O3S/c23-16-3-1-15(2-4-16)13-26-20(30)14-28(18-7-5-17(24)6-8-18)21(31)10-9-19(29)27-22-25-11-12-32-22/h1-8,11-12H,9-10,13-14H2,(H,26,30)(H,25,27,29)
InChIKeyGSKPJTFYZPCYPH-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.49
Rot. Bonds9

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

N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205375) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205375
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC NameN'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C22H20F2N4O3S/c23-16-3-1-15(2-4-16)13-26-20(30)14-28(18-7-5-17(24)6-8-18)21(31)10-9-19(29)27-22-25-11-12-32-22/h1-8,11-12H,9-10,13-14H2,(H,26,30)(H,25,27,29)
InChIKeyGSKPJTFYZPCYPH-UHFFFAOYSA-N
XLogP3.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205375) is N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc(F)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is GSKPJTFYZPCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c23-16-3-1-15(2-4-16)13-26-20(30)14-28(18-7-5-17(24)6-8-18)21(31)10-9-19(29)27-22-25-11-12-32-22/h1-8,11-12H,9-10,13-14H2,(H,26,30)(H,25,27,29).
What are the key properties of N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 458.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).