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

C20H19N3O4 — CID 42582340

IUPAC(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)c1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H19N3O4/c1-12(2)13-7-9-14(10-8-13)18-19(23-27-22-18)21-20(24)17-11-25-15-5-3-4-6-16(15)26-17/h3-10,12,17H,11H2,1-2H3,(H,21,23,24)/t17-/m1/s1
InChIKeyOEWWSCORRZMOMJ-QGZVFWFLSA-N
MW365.39 g/mol
LogP3.64
Rot. Bonds4

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

(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42582340) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42582340
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)c1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H19N3O4/c1-12(2)13-7-9-14(10-8-13)18-19(23-27-22-18)21-20(24)17-11-25-15-5-3-4-6-16(15)26-17/h3-10,12,17H,11H2,1-2H3,(H,21,23,24)/t17-/m1/s1
InChIKeyOEWWSCORRZMOMJ-QGZVFWFLSA-N
XLogP3.64
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7647757
(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-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7679425
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19244778
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35042577
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8798310
N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44922070

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42582340) is (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)c1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OEWWSCORRZMOMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(2)13-7-9-14(10-8-13)18-19(23-27-22-18)21-20(24)17-11-25-15-5-3-4-6-16(15)26-17/h3-10,12,17H,11H2,1-2H3,(H,21,23,24)/t17-/m1/s1.
What are the key properties of (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42582340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).