(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

C13H21N3O4S — CID 129491399

IUPAC(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1noc(C)c1S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C13H21N3O4S/c1-9-13(10(2)20-14-9)21(17,18)16-6-7-19-12-4-5-15(3)8-11(12)16/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMVEVMYUTIFUNSB-NWDGAFQWSA-N
MW315.40 g/mol
LogP0.39
Rot. Bonds2

About (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 129491399) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID129491399
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1noc(C)c1S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C13H21N3O4S/c1-9-13(10(2)20-14-9)21(17,18)16-6-7-19-12-4-5-15(3)8-11(12)16/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMVEVMYUTIFUNSB-NWDGAFQWSA-N
XLogP0.39
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine with MolForge

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Related Compounds

(4aS,8aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129491400
4-(1,2-dimethylimidazol-4-yl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128970585
(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid
CID 163341573
(4aR,8aR)-4-(2-fluoro-4-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129484722
(4aS,8aR)-4-(5-fluoro-2-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129485397
(2S,5S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,5-dimethylmorpholine
CID 35406723
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102786141

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 129491399) is (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is Cc1noc(C)c1S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is MVEVMYUTIFUNSB-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-13(10(2)20-14-9)21(17,18)16-6-7-19-12-4-5-15(3)8-11(12)16/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 315.40 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 129491399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).