3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole

C23H33N3O4S — CID 143923734

IUPAC3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESC[C@H](CCOc1ccc(S(C)=O)cc1)C1CCN(c2noc(C3CCOCC3)n2)CC1
InChIInChI=1S/C23H33N3O4S/c1-17(9-16-29-20-3-5-21(6-4-20)31(2)27)18-7-12-26(13-8-18)23-24-22(30-25-23)19-10-14-28-15-11-19/h3-6,17-19H,7-16H2,1-2H3/t17-,31?/m1/s1
InChIKeyKRQDSHPIFYAZRP-WYXXSATOSA-N
MW447.60 g/mol
LogP4.02
Rot. Bonds8

About 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole

3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 143923734) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID143923734
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESC[C@H](CCOc1ccc(S(C)=O)cc1)C1CCN(c2noc(C3CCOCC3)n2)CC1
InChIInChI=1S/C23H33N3O4S/c1-17(9-16-29-20-3-5-21(6-4-20)31(2)27)18-7-12-26(13-8-18)23-24-22(30-25-23)19-10-14-28-15-11-19/h3-6,17-19H,7-16H2,1-2H3/t17-,31?/m1/s1
InChIKeyKRQDSHPIFYAZRP-WYXXSATOSA-N
XLogP4.02
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 143923734) is 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole is C[C@H](CCOc1ccc(S(C)=O)cc1)C1CCN(c2noc(C3CCOCC3)n2)CC1.
What is the InChIKey of 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is KRQDSHPIFYAZRP-WYXXSATOSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-17(9-16-29-20-3-5-21(6-4-20)31(2)27)18-7-12-26(13-8-18)23-24-22(30-25-23)19-10-14-28-15-11-19/h3-6,17-19H,7-16H2,1-2H3/t17-,31?/m1/s1.
What are the key properties of 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 447.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 143923734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).