N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide

C16H21N3O5S — CID 16606132

IUPACN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1Oc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2NC1=O
InChIInChI=1S/C16H21N3O5S/c1-10-15(20)18-13-9-12(3-4-14(13)24-10)17-16(21)11-5-7-19(8-6-11)25(2,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyJDUHXMGSZNRFFK-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.02
Rot. Bonds3

About N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 16606132) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID16606132
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1Oc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2NC1=O
InChIInChI=1S/C16H21N3O5S/c1-10-15(20)18-13-9-12(3-4-14(13)24-10)17-16(21)11-5-7-19(8-6-11)25(2,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyJDUHXMGSZNRFFK-UHFFFAOYSA-N
XLogP1.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 166182094
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068516
N-(3-chloro-4-fluorophenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068640
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 95068629
N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068631
N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 132767171
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide;hydrochloride
CID 119273976

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide (CID 16606132) is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide is CC1Oc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2NC1=O.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is JDUHXMGSZNRFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10-15(20)18-13-9-12(3-4-14(13)24-10)17-16(21)11-5-7-19(8-6-11)25(2,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16606132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).