8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C18H22N4O4S — CID 58792819

IUPAC8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cn(C)cn3)CC1)C(=O)OC2
InChIInChI=1S/C18H22N4O4S/c1-13-4-3-5-14-11-26-18(23)22(17(13)14)15-6-8-21(9-7-15)27(24,25)16-10-20(2)12-19-16/h3-5,10,12,15H,6-9,11H2,1-2H3
InChIKeyFXHXTHRWXKTNKK-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.04
Rot. Bonds3

About 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792819) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792819
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cn(C)cn3)CC1)C(=O)OC2
InChIInChI=1S/C18H22N4O4S/c1-13-4-3-5-14-11-26-18(23)22(17(13)14)15-6-8-21(9-7-15)27(24,25)16-10-20(2)12-19-16/h3-5,10,12,15H,6-9,11H2,1-2H3
InChIKeyFXHXTHRWXKTNKK-UHFFFAOYSA-N
XLogP2.04
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792862
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
CID 89244969
CID 89244969
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68531391
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527237
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(2,4-dinitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-chloro-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 158462127
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792819) is 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cn(C)cn3)CC1)C(=O)OC2.
What is the InChIKey of 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FXHXTHRWXKTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-13-4-3-5-14-11-26-18(23)22(17(13)14)15-6-8-21(9-7-15)27(24,25)16-10-20(2)12-19-16/h3-5,10,12,15H,6-9,11H2,1-2H3.
What are the key properties of 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 390.47 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).