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

C18H22N4O3S — CID 155744843

IUPAC2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)CC(C)C3CC3)c12
InChIInChI=1S/C18H22N4O3S/c1-12(14-4-5-14)11-26(23)21-18-17-15(24-2)8-13(9-16(17)25-20-18)10-22-7-3-6-19-22/h3,6-9,12,14H,4-5,10-11H2,1-2H3,(H,20,21)
InChIKeyCUYYOISFQNHKAD-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.20
Rot. Bonds8

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

2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide (PubChem CID 155744843) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
PubChem CID155744843
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)CC(C)C3CC3)c12
InChIInChI=1S/C18H22N4O3S/c1-12(14-4-5-14)11-26(23)21-18-17-15(24-2)8-13(9-16(17)25-20-18)10-22-7-3-6-19-22/h3,6-9,12,14H,4-5,10-11H2,1-2H3,(H,20,21)
InChIKeyCUYYOISFQNHKAD-UHFFFAOYSA-N
XLogP3.20
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
CID 155744867
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide
CID 155744844
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]oxane-3-sulfinamide
CID 155744845
1-(methoxymethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]cyclopropane-1-sulfinamide
CID 155744871
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-4-yl)methanesulfonamide
CID 155414272
3-[[cyclohexyl(methyl)sulfamoyl]amino]-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazole
CID 155428656
1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633
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]benzenesulfonamide
CID 155411211

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide?
The IUPAC name of 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide (CID 155744843) is 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide.
What is the SMILES notation for 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide?
The canonical SMILES for 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)CC(C)C3CC3)c12.
What is the InChIKey of 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide?
The InChIKey is CUYYOISFQNHKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12(14-4-5-14)11-26(23)21-18-17-15(24-2)8-13(9-16(17)25-20-18)10-22-7-3-6-19-22/h3,6-9,12,14H,4-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide?
2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide has a molecular weight of 374.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide is sourced from PubChem (CID 155744843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).