(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H14N2O3S — CID 51869695

IUPAC(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NC1=NCCS1
InChIInChI=1S/C13H14N2O3S/c1-8-11(12(16)15-13-14-6-7-19-13)18-10-5-3-2-4-9(10)17-8/h2-5,8,11H,6-7H2,1H3,(H,14,15,16)/t8-,11-/m0/s1
InChIKeyWVZHEHAPOQPWJZ-KWQFWETISA-N
MW278.33 g/mol
LogP1.43
Rot. Bonds1

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

(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51869695) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51869695
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NC1=NCCS1
InChIInChI=1S/C13H14N2O3S/c1-8-11(12(16)15-13-14-6-7-19-13)18-10-5-3-2-4-9(10)17-8/h2-5,8,11H,6-7H2,1H3,(H,14,15,16)/t8-,11-/m0/s1
InChIKeyWVZHEHAPOQPWJZ-KWQFWETISA-N
XLogP1.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51869695) is (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NC1=NCCS1.
What is the InChIKey of (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WVZHEHAPOQPWJZ-KWQFWETISA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-11(12(16)15-13-14-6-7-19-13)18-10-5-3-2-4-9(10)17-8/h2-5,8,11H,6-7H2,1H3,(H,14,15,16)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51869695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).