N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide

C22H22N4O4 — CID 53127108

IUPACN-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
SMILESCCCN1C(=O)COc2ccc(-c3noc(Cc4ccc(NC(C)=O)cc4)n3)cc21
InChIInChI=1S/C22H22N4O4/c1-3-10-26-18-12-16(6-9-19(18)29-13-21(26)28)22-24-20(30-25-22)11-15-4-7-17(8-5-15)23-14(2)27/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)
InChIKeyQAGGCCRTKVIEEQ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.42
Rot. Bonds6

About N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide

N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide (PubChem CID 53127108) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
PubChem CID53127108
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
SMILESCCCN1C(=O)COc2ccc(-c3noc(Cc4ccc(NC(C)=O)cc4)n3)cc21
InChIInChI=1S/C22H22N4O4/c1-3-10-26-18-12-16(6-9-19(18)29-13-21(26)28)22-24-20(30-25-22)11-15-4-7-17(8-5-15)23-14(2)27/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)
InChIKeyQAGGCCRTKVIEEQ-UHFFFAOYSA-N
XLogP3.42
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide (CID 53127108) is N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide is CCCN1C(=O)COc2ccc(-c3noc(Cc4ccc(NC(C)=O)cc4)n3)cc21.
What is the InChIKey of N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
The InChIKey is QAGGCCRTKVIEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-10-26-18-12-16(6-9-19(18)29-13-21(26)28)22-24-20(30-25-22)11-15-4-7-17(8-5-15)23-14(2)27/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide?
N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 53127108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).