(3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H11N3O4S — CID 2104513

IUPAC(3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2cccs2)o1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H11N3O4S/c19-13(11-8-20-9-4-1-2-5-10(9)21-11)16-15-18-17-14(22-15)12-6-3-7-23-12/h1-7,11H,8H2,(H,16,18,19)/t11-/m0/s1
InChIKeyAAEMGBVWBOJPSA-NSHDSACASA-N
MW329.34 g/mol
LogP2.58
Rot. Bonds3

About (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2104513) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2104513
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2cccs2)o1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H11N3O4S/c19-13(11-8-20-9-4-1-2-5-10(9)21-11)16-15-18-17-14(22-15)12-6-3-7-23-12/h1-7,11H,8H2,(H,16,18,19)/t11-/m0/s1
InChIKeyAAEMGBVWBOJPSA-NSHDSACASA-N
XLogP2.58
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2104513) is (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(-c2cccs2)o1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AAEMGBVWBOJPSA-NSHDSACASA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-13(11-8-20-9-4-1-2-5-10(9)21-11)16-15-18-17-14(22-15)12-6-3-7-23-12/h1-7,11H,8H2,(H,16,18,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2104513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).