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

C16H26N2O4S — CID 131686695

IUPAC[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone
SMILESCC1CC(C(=O)N2CC[C@@H]3OCCN(S(=O)(=O)C4CC4)[C@H]3C2)C1
InChIInChI=1S/C16H26N2O4S/c1-11-8-12(9-11)16(19)17-5-4-15-14(10-17)18(6-7-22-15)23(20,21)13-2-3-13/h11-15H,2-10H2,1H3/t11?,12?,14-,15-/m0/s1
InChIKeyPTCXMZYGEINXBK-FWIFWCIWSA-N
MW342.46 g/mol
LogP0.83
Rot. Bonds3

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

[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone (PubChem CID 131686695) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone
PubChem CID131686695
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone
SMILESCC1CC(C(=O)N2CC[C@@H]3OCCN(S(=O)(=O)C4CC4)[C@H]3C2)C1
InChIInChI=1S/C16H26N2O4S/c1-11-8-12(9-11)16(19)17-5-4-15-14(10-17)18(6-7-22-15)23(20,21)13-2-3-13/h11-15H,2-10H2,1H3/t11?,12?,14-,15-/m0/s1
InChIKeyPTCXMZYGEINXBK-FWIFWCIWSA-N
XLogP0.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 155869695
1-[3-[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-1-yl]ethanone
CID 129491378
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131687038
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
[(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]-pyrazin-2-ylmethanone
CID 124781958
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 98896809
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxolan-3-yl)methanone
CID 133137430
(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 124844766
[(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
[(3aS,4S,7aS)-4-(pyrrolidine-1-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(3-methylcyclobutyl)methanone
CID 131684563
[(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

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone?
The IUPAC name of [(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) is [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone?
The canonical SMILES for [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone is CC1CC(C(=O)N2CC[C@@H]3OCCN(S(=O)(=O)C4CC4)[C@H]3C2)C1.
What is the InChIKey of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone?
The InChIKey is PTCXMZYGEINXBK-FWIFWCIWSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-11-8-12(9-11)16(19)17-5-4-15-14(10-17)18(6-7-22-15)23(20,21)13-2-3-13/h11-15H,2-10H2,1H3/t11?,12?,14-,15-/m0/s1.
What are the key properties of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone?
[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone has a molecular weight of 342.46 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone is sourced from PubChem (CID 131686695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).