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

C12H11N3O3S — CID 29370840

IUPAC(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nncs1
InChIInChI=1S/C12H11N3O3S/c1-7-10(11(16)14-12-15-13-6-19-12)18-9-5-3-2-4-8(9)17-7/h2-7,10H,1H3,(H,14,15,16)/t7-,10-/m0/s1
InChIKeyZTVOTJGOHZTAIY-XVKPBYJWSA-N
MW277.31 g/mol
LogP1.71
Rot. Bonds2

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

(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 29370840) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID29370840
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nncs1
InChIInChI=1S/C12H11N3O3S/c1-7-10(11(16)14-12-15-13-6-19-12)18-9-5-3-2-4-8(9)17-7/h2-7,10H,1H3,(H,14,15,16)/t7-,10-/m0/s1
InChIKeyZTVOTJGOHZTAIY-XVKPBYJWSA-N
XLogP1.71
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7390299
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43054016
(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41013836
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
(2S,3R)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246504
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95156221

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 29370840) is (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nncs1.
What is the InChIKey of (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZTVOTJGOHZTAIY-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-10(11(16)14-12-15-13-6-19-12)18-9-5-3-2-4-8(9)17-7/h2-7,10H,1H3,(H,14,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 277.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 29370840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).