N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C23H28N4O6 — CID 3210831

IUPACN'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(29)9-10-23(31)27(18-7-5-17(6-8-18)16(2)28)14-22(30)24-13-19-4-3-11-32-19/h5-8,12,19H,3-4,9-11,13-14H2,1-2H3,(H,24,30)(H,25,26,29)
InChIKeyRUAMQLCLJMROGG-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.23
Rot. Bonds10

About N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 3210831) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID3210831
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(29)9-10-23(31)27(18-7-5-17(6-8-18)16(2)28)14-22(30)24-13-19-4-3-11-32-19/h5-8,12,19H,3-4,9-11,13-14H2,1-2H3,(H,24,30)(H,25,26,29)
InChIKeyRUAMQLCLJMROGG-UHFFFAOYSA-N
XLogP2.23
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 3210831) is N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is CC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is RUAMQLCLJMROGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(29)9-10-23(31)27(18-7-5-17(6-8-18)16(2)28)14-22(30)24-13-19-4-3-11-32-19/h5-8,12,19H,3-4,9-11,13-14H2,1-2H3,(H,24,30)(H,25,26,29).
What are the key properties of N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 456.50 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-acetylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 3210831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).