2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone

C23H34N2O5S — CID 55806516

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCOC3CCCCC32)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H34N2O5S/c1-16-12-17(2)15-24(14-16)31(27,28)22-13-18(8-9-21(22)29-3)23(26)25-10-11-30-20-7-5-4-6-19(20)25/h8-9,13,16-17,19-20H,4-7,10-12,14-15H2,1-3H3
InChIKeyFCTQHNJHABTUIU-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.15
Rot. Bonds4

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone (PubChem CID 55806516) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
PubChem CID55806516
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCOC3CCCCC32)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H34N2O5S/c1-16-12-17(2)15-24(14-16)31(27,28)22-13-18(8-9-21(22)29-3)23(26)25-10-11-30-20-7-5-4-6-19(20)25/h8-9,13,16-17,19-20H,4-7,10-12,14-15H2,1-3H3
InChIKeyFCTQHNJHABTUIU-UHFFFAOYSA-N
XLogP3.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone
CID 110633915
N-cyclohexyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55334509
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55722299
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
CID 61344966
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
CID 56547072
2-[4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methoxyphenoxy]acetamide
CID 94809319
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,4-diethoxyphenyl)methanone
CID 60557376
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-N,N,2-trimethylbenzenesulfonamide
CID 110312395
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028418

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone (CID 55806516) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone is COc1ccc(C(=O)N2CCOC3CCCCC32)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone?
The InChIKey is FCTQHNJHABTUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-12-17(2)15-24(14-16)31(27,28)22-13-18(8-9-21(22)29-3)23(26)25-10-11-30-20-7-5-4-6-19(20)25/h8-9,13,16-17,19-20H,4-7,10-12,14-15H2,1-3H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone has a molecular weight of 450.60 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone is sourced from PubChem (CID 55806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).