3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole

C22H31N3O3S — CID 90912628

IUPAC3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCSc1ccc(OCCC(C)C2CCN(c3noc(C4CCOC4)n3)CC2)cc1
InChIInChI=1S/C22H31N3O3S/c1-16(9-14-27-19-3-5-20(29-2)6-4-19)17-7-11-25(12-8-17)22-23-21(28-24-22)18-10-13-26-15-18/h3-6,16-18H,7-15H2,1-2H3
InChIKeyWZBBYWCPNMBRLQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.62
Rot. Bonds8

About 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole

3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole (PubChem CID 90912628) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole
PubChem CID90912628
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCSc1ccc(OCCC(C)C2CCN(c3noc(C4CCOC4)n3)CC2)cc1
InChIInChI=1S/C22H31N3O3S/c1-16(9-14-27-19-3-5-20(29-2)6-4-19)17-7-11-25(12-8-17)22-23-21(28-24-22)18-10-13-26-15-18/h3-6,16-18H,7-15H2,1-2H3
InChIKeyWZBBYWCPNMBRLQ-UHFFFAOYSA-N
XLogP4.62
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole (CID 90912628) is 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole is CSc1ccc(OCCC(C)C2CCN(c3noc(C4CCOC4)n3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is WZBBYWCPNMBRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16(9-14-27-19-3-5-20(29-2)6-4-19)17-7-11-25(12-8-17)22-23-21(28-24-22)18-10-13-26-15-18/h3-6,16-18H,7-15H2,1-2H3.
What are the key properties of 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole?
3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 417.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methylsulfanylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 90912628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).