1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one

C12H22N2O6S2 — CID 131687281

IUPAC1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1
InChIInChI=1S/C12H22N2O6S2/c1-21(16,17)8-4-12(15)13-5-3-11-10(9-13)14(6-7-20-11)22(2,18)19/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyMCYWOIAJYZPVOM-QWRGUYRKSA-N
MW354.45 g/mol
LogP-1.32
Rot. Bonds4

About 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one

1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one (PubChem CID 131687281) has the molecular formula C12H22N2O6S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
PubChem CID131687281
Molecular FormulaC12H22N2O6S2
Molecular Weight354.45 g/mol
Exact Mass354.09
IUPAC Name1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1
InChIInChI=1S/C12H22N2O6S2/c1-21(16,17)8-4-12(15)13-5-3-11-10(9-13)14(6-7-20-11)22(2,18)19/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyMCYWOIAJYZPVOM-QWRGUYRKSA-N
XLogP-1.32
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one with MolForge

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Related Compounds

1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131686503
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
CID 131686881
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylthiophen-3-yl)methanone
CID 124835240
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-methylfuran-2-yl)methanone
CID 124801822
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 98897593
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 124781958
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
CID 131687643
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131686854
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
CID 98896074
[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone
CID 131686695

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one (CID 131687281) is 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is MCYWOIAJYZPVOM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22N2O6S2/c1-21(16,17)8-4-12(15)13-5-3-11-10(9-13)14(6-7-20-11)22(2,18)19/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one?
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 354.45 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 131687281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).