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

C18H15N3O5 — CID 7679425

IUPAC(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H15N3O5/c1-23-12-8-6-11(7-9-12)16-17(21-26-20-16)19-18(22)15-10-24-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21,22)/t15-/m1/s1
InChIKeyIYOBZECRQRAPEJ-OAHLLOKOSA-N
MW353.33 g/mol
LogP2.52
Rot. Bonds4

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

(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7679425) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7679425
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H15N3O5/c1-23-12-8-6-11(7-9-12)16-17(21-26-20-16)19-18(22)15-10-24-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21,22)/t15-/m1/s1
InChIKeyIYOBZECRQRAPEJ-OAHLLOKOSA-N
XLogP2.52
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7711337
(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7647757
(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42582340
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9246428
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19244778
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654968
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55369258
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
(3R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38009451
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7679425) is (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IYOBZECRQRAPEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-23-12-8-6-11(7-9-12)16-17(21-26-20-16)19-18(22)15-10-24-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21,22)/t15-/m1/s1.
What are the key properties of (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7679425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).