1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C23H35N3O4S — CID 46287344

IUPAC1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCC(CN4CCC(C)CC4)CC3)c(C)cc21
InChIInChI=1S/C23H35N3O4S/c1-17-4-8-24(9-5-17)16-20-6-10-25(11-7-20)31(28,29)23-15-22-21(14-18(23)2)26(19(3)27)12-13-30-22/h14-15,17,20H,4-13,16H2,1-3H3
InChIKeyJDPCLRGKKOPWFE-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.87
Rot. Bonds4

About 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 46287344) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID46287344
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCC(CN4CCC(C)CC4)CC3)c(C)cc21
InChIInChI=1S/C23H35N3O4S/c1-17-4-8-24(9-5-17)16-20-6-10-25(11-7-20)31(28,29)23-15-22-21(14-18(23)2)26(19(3)27)12-13-30-22/h14-15,17,20H,4-13,16H2,1-3H3
InChIKeyJDPCLRGKKOPWFE-UHFFFAOYSA-N
XLogP2.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550777
1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 22550896
4-methyl-1-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 46287345
N-[4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 46287370
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550759
1-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
4,6-dimethyl-7-(3-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 22550823
4-acetyl-6-chloro-N-cyclooctyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550876
4-acetyl-6-chloro-N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550903
4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550733
4-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 110284731
1-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287342

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 46287344) is 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2cc(S(=O)(=O)N3CCC(CN4CCC(C)CC4)CC3)c(C)cc21.
What is the InChIKey of 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is JDPCLRGKKOPWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-17-4-8-24(9-5-17)16-20-6-10-25(11-7-20)31(28,29)23-15-22-21(14-18(23)2)26(19(3)27)12-13-30-22/h14-15,17,20H,4-13,16H2,1-3H3.
What are the key properties of 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 449.62 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 46287344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).