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

C15H15N3O3S — CID 41013836

IUPAC(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C15H15N3O3S/c1-8-12(21-11-5-3-2-4-10(11)20-8)13(19)16-15-18-17-14(22-15)9-6-7-9/h2-5,8-9,12H,6-7H2,1H3,(H,16,18,19)/t8-,12+/m0/s1
InChIKeyUMVKHGSEIPUGEN-QPUJVOFHSA-N
MW317.37 g/mol
LogP2.58
Rot. Bonds3

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

(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41013836) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41013836
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C15H15N3O3S/c1-8-12(21-11-5-3-2-4-10(11)20-8)13(19)16-15-18-17-14(22-15)9-6-7-9/h2-5,8-9,12H,6-7H2,1H3,(H,16,18,19)/t8-,12+/m0/s1
InChIKeyUMVKHGSEIPUGEN-QPUJVOFHSA-N
XLogP2.58
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.58
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-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43054016
(2S,3S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51869695
cis-(1R,2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 841900
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide
CID 13239341
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43952327
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 2408234
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41013836) is (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UMVKHGSEIPUGEN-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-8-12(21-11-5-3-2-4-10(11)20-8)13(19)16-15-18-17-14(22-15)9-6-7-9/h2-5,8-9,12H,6-7H2,1H3,(H,16,18,19)/t8-,12+/m0/s1.
What are the key properties of (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41013836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).