N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide

C21H26N4O5S — CID 155428812

IUPACN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCC4(CCC4)O3)c12
InChIInChI=1S/C21H26N4O5S/c1-28-17-11-15(13-25-10-4-9-22-25)12-18-19(17)20(23-30-18)24-31(26,27)14-16-5-2-6-21(29-16)7-3-8-21/h4,9-12,16H,2-3,5-8,13-14H2,1H3,(H,23,24)
InChIKeyRYOQUAAAFCQMIN-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.31
Rot. Bonds7

About N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide (PubChem CID 155428812) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
PubChem CID155428812
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCC4(CCC4)O3)c12
InChIInChI=1S/C21H26N4O5S/c1-28-17-11-15(13-25-10-4-9-22-25)12-18-19(17)20(23-30-18)24-31(26,27)14-16-5-2-6-21(29-16)7-3-8-21/h4,9-12,16H,2-3,5-8,13-14H2,1H3,(H,23,24)
InChIKeyRYOQUAAAFCQMIN-UHFFFAOYSA-N
XLogP3.31
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide?
The IUPAC name of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide (CID 155428812) is N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide.
What is the SMILES notation for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide?
The canonical SMILES for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)CC3CCCC4(CCC4)O3)c12.
What is the InChIKey of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide?
The InChIKey is RYOQUAAAFCQMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-28-17-11-15(13-25-10-4-9-22-25)12-18-19(17)20(23-30-18)24-31(26,27)14-16-5-2-6-21(29-16)7-3-8-21/h4,9-12,16H,2-3,5-8,13-14H2,1H3,(H,23,24).
What are the key properties of N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide?
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide is sourced from PubChem (CID 155428812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).