1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

C13H18N4O3S — CID 125219688

IUPAC1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CCN(C(=O)c3snnc3C)C[C@H]21
InChIInChI=1S/C13H18N4O3S/c1-8-12(21-15-14-8)13(19)16-4-3-11-10(7-16)17(9(2)18)5-6-20-11/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyPBVZYSNEVTUTFL-MNOVXSKESA-N
MW310.38 g/mol
LogP0.31
Rot. Bonds1

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

1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (PubChem CID 125219688) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
PubChem CID125219688
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CCN(C(=O)c3snnc3C)C[C@H]21
InChIInChI=1S/C13H18N4O3S/c1-8-12(21-15-14-8)13(19)16-4-3-11-10(7-16)17(9(2)18)5-6-20-11/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyPBVZYSNEVTUTFL-MNOVXSKESA-N
XLogP0.31
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (CID 125219688) is 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is CC(=O)N1CCO[C@H]2CCN(C(=O)c3snnc3C)C[C@H]21.
What is the InChIKey of 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The InChIKey is PBVZYSNEVTUTFL-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-12(21-15-14-8)13(19)16-4-3-11-10(7-16)17(9(2)18)5-6-20-11/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone has a molecular weight of 310.38 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(4-methylthiadiazole-5-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is sourced from PubChem (CID 125219688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).