N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

C22H20N4O6 — CID 53139029

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C22H20N4O6/c1-2-7-26-15-5-4-14(9-17(15)29-11-19(26)27)20-24-22(32-25-20)21(28)23-10-13-3-6-16-18(8-13)31-12-30-16/h3-6,8-9H,2,7,10-12H2,1H3,(H,23,28)
InChIKeyLBXQOBADWRLPPT-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.53
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53139029) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53139029
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C22H20N4O6/c1-2-7-26-15-5-4-14(9-17(15)29-11-19(26)27)20-24-22(32-25-20)21(28)23-10-13-3-6-16-18(8-13)31-12-30-16/h3-6,8-9H,2,7,10-12H2,1H3,(H,23,28)
InChIKeyLBXQOBADWRLPPT-UHFFFAOYSA-N
XLogP2.53
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138974
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139041
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023835
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53138975
6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53127036
N-[(1S)-1-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 95092162

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53139029) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is CCCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccc5c(c4)OCO5)n3)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LBXQOBADWRLPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-2-7-26-15-5-4-14(9-17(15)29-11-19(26)27)20-24-22(32-25-20)21(28)23-10-13-3-6-16-18(8-13)31-12-30-16/h3-6,8-9H,2,7,10-12H2,1H3,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53139029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).