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

C18H25N3O6S — CID 46288681

IUPACN-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1
InChIInChI=1S/C18H25N3O6S/c1-12-9-14-15(27-11-17(22)20-14)10-16(12)28(24,25)21-6-3-13(4-7-21)18(23)19-5-8-26-2/h9-10,13H,3-8,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyINXKBXMZYMFPTF-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.49
Rot. Bonds6

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

N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 46288681) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID46288681
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC NameN-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1
InChIInChI=1S/C18H25N3O6S/c1-12-9-14-15(27-11-17(22)20-14)10-16(12)28(24,25)21-6-3-13(4-7-21)18(23)19-5-8-26-2/h9-10,13H,3-8,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyINXKBXMZYMFPTF-UHFFFAOYSA-N
XLogP0.49
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92865820
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 92865815
1-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27240838
N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288628
N-(2,4-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288668
N-(2,3-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288640
N-[3-(azepan-1-yl)propyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764533
N-cyclohexyl-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288667
N-(2-methoxyethyl)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003254
(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide (CID 46288681) is N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is COCCNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1.
What is the InChIKey of N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is INXKBXMZYMFPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-12-9-14-15(27-11-17(22)20-14)10-16(12)28(24,25)21-6-3-13(4-7-21)18(23)19-5-8-26-2/h9-10,13H,3-8,11H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide?
N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46288681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).