2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole

C17H20N4O3S — CID 166219740

IUPAC2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole
SMILESCc1cnn(C2CCN(S(=O)(=O)c3ccc4nc(C)oc4c3)CC2)c1
InChIInChI=1S/C17H20N4O3S/c1-12-10-18-21(11-12)14-5-7-20(8-6-14)25(22,23)15-3-4-16-17(9-15)24-13(2)19-16/h3-4,9-11,14H,5-8H2,1-2H3
InChIKeyHXCKKIYJOYWTKZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.67
Rot. Bonds3

About 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole

2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole (PubChem CID 166219740) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole
PubChem CID166219740
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole
SMILESCc1cnn(C2CCN(S(=O)(=O)c3ccc4nc(C)oc4c3)CC2)c1
InChIInChI=1S/C17H20N4O3S/c1-12-10-18-21(11-12)14-5-7-20(8-6-14)25(22,23)15-3-4-16-17(9-15)24-13(2)19-16/h3-4,9-11,14H,5-8H2,1-2H3
InChIKeyHXCKKIYJOYWTKZ-UHFFFAOYSA-N
XLogP2.67
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759784
2-methyl-6-(3-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759837
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154884108
4-fluoro-N-[4-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylphenyl]benzamide
CID 166203793
6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole
CID 89466823
1-cyclobutyl-4-methylpyrazole
CID 59225391
3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 126947247
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26698015
N-(2-methyl-1,3-benzoxazol-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729021
[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 75431072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole (CID 166219740) is 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole is Cc1cnn(C2CCN(S(=O)(=O)c3ccc4nc(C)oc4c3)CC2)c1.
What is the InChIKey of 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole?
The InChIKey is HXCKKIYJOYWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-10-18-21(11-12)14-5-7-20(8-6-14)25(22,23)15-3-4-16-17(9-15)24-13(2)19-16/h3-4,9-11,14H,5-8H2,1-2H3.
What are the key properties of 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole?
2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole has a molecular weight of 360.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 166219740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).