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

C17H20N4O4S — CID 58792862

IUPAC1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCn1cnc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c1
InChIInChI=1S/C17H20N4O4S/c1-19-10-16(18-12-19)26(23,24)20-8-6-14(7-9-20)21-15-5-3-2-4-13(15)11-25-17(21)22/h2-5,10,12,14H,6-9,11H2,1H3
InChIKeyNMYRBYQBCZGWFR-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.73
Rot. Bonds3

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

1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792862) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792862
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCn1cnc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c1
InChIInChI=1S/C17H20N4O4S/c1-19-10-16(18-12-19)26(23,24)20-8-6-14(7-9-20)21-15-5-3-2-4-13(15)11-25-17(21)22/h2-5,10,12,14H,6-9,11H2,1H3
InChIKeyNMYRBYQBCZGWFR-UHFFFAOYSA-N
XLogP1.73
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792819
1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529557
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531792
1-[1-(4-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529352
1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68531327
6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 68531292
1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68530885
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 119103188
1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89125976
1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 142998131
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792862) is 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cn1cnc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c1.
What is the InChIKey of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is NMYRBYQBCZGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-19-10-16(18-12-19)26(23,24)20-8-6-14(7-9-20)21-15-5-3-2-4-13(15)11-25-17(21)22/h2-5,10,12,14H,6-9,11H2,1H3.
What are the key properties of 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 376.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).