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

C23H22F2N4O3S — CID 3205366

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1
InChIInChI=1S/C23H22F2N4O3S/c24-18-5-1-16(2-6-18)13-27-21(31)15-29(14-17-3-7-19(25)8-4-17)22(32)10-9-20(30)28-23-26-11-12-33-23/h1-8,11-12H,9-10,13-15H2,(H,27,31)(H,26,28,30)
InChIKeyWOBWXCDRWSUIGN-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.49
Rot. Bonds10

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

N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205366) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205366
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1
InChIInChI=1S/C23H22F2N4O3S/c24-18-5-1-16(2-6-18)13-27-21(31)15-29(14-17-3-7-19(25)8-4-17)22(32)10-9-20(30)28-23-26-11-12-33-23/h1-8,11-12H,9-10,13-15H2,(H,27,31)(H,26,28,30)
InChIKeyWOBWXCDRWSUIGN-UHFFFAOYSA-N
XLogP3.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
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)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205366) is N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WOBWXCDRWSUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c24-18-5-1-16(2-6-18)13-27-21(31)15-29(14-17-3-7-19(25)8-4-17)22(32)10-9-20(30)28-23-26-11-12-33-23/h1-8,11-12H,9-10,13-15H2,(H,27,31)(H,26,28,30).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 472.52 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).