N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17N3O5 — CID 132654968

IUPACN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2noc(CNC(=O)C3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C19H17N3O5/c1-24-13-8-6-12(7-9-13)18-21-17(27-22-18)10-20-19(23)16-11-25-14-4-2-3-5-15(14)26-16/h2-9,16H,10-11H2,1H3,(H,20,23)
InChIKeyVLNSCOFNWNXWFC-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.20
Rot. Bonds5

About N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 132654968) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID132654968
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2noc(CNC(=O)C3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C19H17N3O5/c1-24-13-8-6-12(7-9-13)18-21-17(27-22-18)10-20-19(23)16-11-25-14-4-2-3-5-15(14)26-16/h2-9,16H,10-11H2,1H3,(H,20,23)
InChIKeyVLNSCOFNWNXWFC-UHFFFAOYSA-N
XLogP2.20
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654967
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 110610658
2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 50874673
(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95193019
(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7679425
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132674559
3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8798123
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51098221
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 132654968) is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(-c2noc(CNC(=O)C3COc4ccccc4O3)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VLNSCOFNWNXWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-24-13-8-6-12(7-9-13)18-21-17(27-22-18)10-20-19(23)16-11-25-14-4-2-3-5-15(14)26-16/h2-9,16H,10-11H2,1H3,(H,20,23).
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 367.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 132654968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).