N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide

C17H20N4O4S — CID 155744845

IUPACN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)C3CCCOC3)c12
InChIInChI=1S/C17H20N4O4S/c1-23-14-8-12(10-21-6-3-5-18-21)9-15-16(14)17(19-25-15)20-26(22)13-4-2-7-24-11-13/h3,5-6,8-9,13H,2,4,7,10-11H2,1H3,(H,19,20)
InChIKeyWCBNVPGIKHJDQN-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.34
Rot. Bonds6

About N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide (PubChem CID 155744845) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide.

Molecular Properties

Compound NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide
PubChem CID155744845
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)C3CCCOC3)c12
InChIInChI=1S/C17H20N4O4S/c1-23-14-8-12(10-21-6-3-5-18-21)9-15-16(14)17(19-25-15)20-26(22)13-4-2-7-24-11-13/h3,5-6,8-9,13H,2,4,7,10-11H2,1H3,(H,19,20)
InChIKeyWCBNVPGIKHJDQN-UHFFFAOYSA-N
XLogP2.34
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide
CID 155744844
1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
CID 155744867
2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
CID 155744843
1-(methoxymethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]cyclopropane-1-sulfinamide
CID 155744871
2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide
CID 155744850
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-4-yl)methanesulfonamide
CID 155414272
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
CID 155428706
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
CID 155744828
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
CID 155428812
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
CID 172528014
2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide
CID 155423026
1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide?
The IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide (CID 155744845) is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide.
What is the SMILES notation for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide?
The canonical SMILES for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)C3CCCOC3)c12.
What is the InChIKey of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide?
The InChIKey is WCBNVPGIKHJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-23-14-8-12(10-21-6-3-5-18-21)9-15-16(14)17(19-25-15)20-26(22)13-4-2-7-24-11-13/h3,5-6,8-9,13H,2,4,7,10-11H2,1H3,(H,19,20).
What are the key properties of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide?
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide has a molecular weight of 376.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide is sourced from PubChem (CID 155744845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).