1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide

C23H26FN3O5S — CID 46288910

IUPAC1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)C(C)O3)CC1
InChIInChI=1S/C23H26FN3O5S/c1-13-10-17(24)4-5-18(13)25-23(29)16-6-8-27(9-7-16)33(30,31)21-12-20-19(11-14(21)2)26-22(28)15(3)32-20/h4-5,10-12,15-16H,6-9H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyANXQYHPPIIILGE-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.20
Rot. Bonds4

About 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide (PubChem CID 46288910) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
PubChem CID46288910
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)C(C)O3)CC1
InChIInChI=1S/C23H26FN3O5S/c1-13-10-17(24)4-5-18(13)25-23(29)16-6-8-27(9-7-16)33(30,31)21-12-20-19(11-14(21)2)26-22(28)15(3)32-20/h4-5,10-12,15-16H,6-9H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyANXQYHPPIIILGE-UHFFFAOYSA-N
XLogP3.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 46288883
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46288936
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
N-(2,4-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288668

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide (CID 46288910) is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide is Cc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)C(C)O3)CC1.
What is the InChIKey of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide?
The InChIKey is ANXQYHPPIIILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-13-10-17(24)4-5-18(13)25-23(29)16-6-8-27(9-7-16)33(30,31)21-12-20-19(11-14(21)2)26-22(28)15(3)32-20/h4-5,10-12,15-16H,6-9H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide?
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46288910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).