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

C17H15N3O4S — CID 52524866

IUPAC(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1nc(-c2cccs2)no1
InChIInChI=1S/C17H15N3O4S/c1-10-15(23-12-6-3-2-5-11(12)22-10)17(21)18-9-14-19-16(20-24-14)13-7-4-8-25-13/h2-8,10,15H,9H2,1H3,(H,18,21)/t10-,15-/m1/s1
InChIKeyGUJBAWTWRHYDRB-MEBBXXQBSA-N
MW357.39 g/mol
LogP2.64
Rot. Bonds4

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

(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52524866) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52524866
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1nc(-c2cccs2)no1
InChIInChI=1S/C17H15N3O4S/c1-10-15(23-12-6-3-2-5-11(12)22-10)17(21)18-9-14-19-16(20-24-14)13-7-4-8-25-13/h2-8,10,15H,9H2,1H3,(H,18,21)/t10-,15-/m1/s1
InChIKeyGUJBAWTWRHYDRB-MEBBXXQBSA-N
XLogP2.64
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52524866) is (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1nc(-c2cccs2)no1.
What is the InChIKey of (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GUJBAWTWRHYDRB-MEBBXXQBSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10-15(23-12-6-3-2-5-11(12)22-10)17(21)18-9-14-19-16(20-24-14)13-7-4-8-25-13/h2-8,10,15H,9H2,1H3,(H,18,21)/t10-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52524866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).