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

C23H23FN4O3S — CID 3205307

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIInChI=1S/C23H23FN4O3S/c24-19-8-6-18(7-9-19)15-28(16-21(30)26-14-17-4-2-1-3-5-17)22(31)11-10-20(29)27-23-25-12-13-32-23/h1-9,12-13H,10-11,14-16H2,(H,26,30)(H,25,27,29)
InChIKeyXHWDYGCITPCKGN-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.35
Rot. Bonds10

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

N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205307) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205307
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIInChI=1S/C23H23FN4O3S/c24-19-8-6-18(7-9-19)15-28(16-21(30)26-14-17-4-2-1-3-5-17)22(31)11-10-20(29)27-23-25-12-13-32-23/h1-9,12-13H,10-11,14-16H2,(H,26,30)(H,25,27,29)
InChIKeyXHWDYGCITPCKGN-UHFFFAOYSA-N
XLogP3.35
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205307) is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is XHWDYGCITPCKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-19-8-6-18(7-9-19)15-28(16-21(30)26-14-17-4-2-1-3-5-17)22(31)11-10-20(29)27-23-25-12-13-32-23/h1-9,12-13H,10-11,14-16H2,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 454.53 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).