3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C17H20N4O4S — CID 129357707

IUPAC3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCn1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)C2)n1
InChIInChI=1S/C17H20N4O4S/c1-19-9-7-14(18-19)12-4-3-8-21(11-12)26(23,24)13-5-6-16-15(10-13)20(2)17(22)25-16/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m1/s1
InChIKeyVGJBDOPIHGLSAB-GFCCVEGCSA-N
MW376.44 g/mol
LogP1.43
Rot. Bonds3

About 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 129357707) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID129357707
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCn1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)C2)n1
InChIInChI=1S/C17H20N4O4S/c1-19-9-7-14(18-19)12-4-3-8-21(11-12)26(23,24)13-5-6-16-15(10-13)20(2)17(22)25-16/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m1/s1
InChIKeyVGJBDOPIHGLSAB-GFCCVEGCSA-N
XLogP1.43
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 121188731
1-[3-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 129357113
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
3-(1-methylpyrazol-3-yl)-1-naphthalen-1-ylsulfonylpiperidine
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5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 90593251
8-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonylquinoline
CID 121188658
3-methyl-5-(2-phenylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 71806101
1-butylsulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 121188649
methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982735
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025140
3-methyl-6-(3-phenoxypiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110605467

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 129357707) is 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is Cn1ccc([C@@H]2CCCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)C2)n1.
What is the InChIKey of 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is VGJBDOPIHGLSAB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-19-9-7-14(18-19)12-4-3-8-21(11-12)26(23,24)13-5-6-16-15(10-13)20(2)17(22)25-16/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 376.44 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 129357707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).