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

C18H15N3O4 — CID 47037614

IUPACN-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(-c2nnco2)cc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O4/c1-11-6-7-12(18-21-19-10-24-18)8-13(11)20-17(22)16-9-23-14-4-2-3-5-15(14)25-16/h2-8,10,16H,9H2,1H3,(H,20,22)
InChIKeyRMELRQOAUDYQPP-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.82
Rot. Bonds3

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

N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 47037614) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID47037614
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(-c2nnco2)cc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O4/c1-11-6-7-12(18-21-19-10-24-18)8-13(11)20-17(22)16-9-23-14-4-2-3-5-15(14)25-16/h2-8,10,16H,9H2,1H3,(H,20,22)
InChIKeyRMELRQOAUDYQPP-UHFFFAOYSA-N
XLogP2.82
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[2-methyl-5-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122283912
(2S)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 61180590
3-methyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 102777906
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
2-amino-2-cyclopropyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 60867901
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 43706116
2,2,2-trifluoro-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 63374700
3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 62230630
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 87045571
N-(8-methylquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51065829
trans-(1R,3S)-2,2-dimethyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 52525045

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 47037614) is N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(-c2nnco2)cc1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RMELRQOAUDYQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-6-7-12(18-21-19-10-24-18)8-13(11)20-17(22)16-9-23-14-4-2-3-5-15(14)25-16/h2-8,10,16H,9H2,1H3,(H,20,22).
What are the key properties of N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 47037614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).