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

C16H15N5O4 — CID 51894093

IUPAC(2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nnc(-c2ccnn2C)o1
InChIInChI=1S/C16H15N5O4/c1-9-13(24-12-6-4-3-5-11(12)23-9)14(22)18-16-20-19-15(25-16)10-7-8-17-21(10)2/h3-9,13H,1-2H3,(H,18,20,22)/t9-,13+/m0/s1
InChIKeyFNCRWRQRLLOFCK-TVQRCGJNSA-N
MW341.33 g/mol
LogP1.64
Rot. Bonds3

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

(2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51894093) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51894093
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name(2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nnc(-c2ccnn2C)o1
InChIInChI=1S/C16H15N5O4/c1-9-13(24-12-6-4-3-5-11(12)23-9)14(22)18-16-20-19-15(25-16)10-7-8-17-21(10)2/h3-9,13H,1-2H3,(H,18,20,22)/t9-,13+/m0/s1
InChIKeyFNCRWRQRLLOFCK-TVQRCGJNSA-N
XLogP1.64
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51894093) is (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nnc(-c2ccnn2C)o1.
What is the InChIKey of (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FNCRWRQRLLOFCK-TVQRCGJNSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-9-13(24-12-6-4-3-5-11(12)23-9)14(22)18-16-20-19-15(25-16)10-7-8-17-21(10)2/h3-9,13H,1-2H3,(H,18,20,22)/t9-,13+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51894093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).