[(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone

C14H22N4O3S — CID 125215352

IUPAC[(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCOCCN1CCO[C@H]2CCN(C(=O)c3snnc3C)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-10-13(22-16-15-10)14(19)18-4-3-12-11(9-18)17(5-7-20-2)6-8-21-12/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyCBJXQPPULDQGGP-NEPJUHHUSA-N
MW326.42 g/mol
LogP0.41
Rot. Bonds4

About [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone

[(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 125215352) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID125215352
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name[(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCOCCN1CCO[C@H]2CCN(C(=O)c3snnc3C)C[C@H]21
InChIInChI=1S/C14H22N4O3S/c1-10-13(22-16-15-10)14(19)18-4-3-12-11(9-18)17(5-7-20-2)6-8-21-12/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyCBJXQPPULDQGGP-NEPJUHHUSA-N
XLogP0.41
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone (CID 125215352) is [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone is COCCN1CCO[C@H]2CCN(C(=O)c3snnc3C)C[C@H]21.
What is the InChIKey of [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is CBJXQPPULDQGGP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-10-13(22-16-15-10)14(19)18-4-3-12-11(9-18)17(5-7-20-2)6-8-21-12/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone?
[(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 326.42 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 125215352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).