2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole

C21H28FN3O4S2 — CID 90617994

IUPAC2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)cc1F
InChIInChI=1S/C21H28FN3O4S2/c1-2-28-20-4-3-18(15-19(20)22)31(26,27)25-12-5-16(6-13-25)24-10-7-17(8-11-24)29-21-23-9-14-30-21/h3-4,9,14-17H,2,5-8,10-13H2,1H3
InChIKeyQZZLIVQFQJYLGA-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.38
Rot. Bonds7

About 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole

2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole (PubChem CID 90617994) has the molecular formula C21H28FN3O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
PubChem CID90617994
Molecular FormulaC21H28FN3O4S2
Molecular Weight469.60 g/mol
Exact Mass469.15
IUPAC Name2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)cc1F
InChIInChI=1S/C21H28FN3O4S2/c1-2-28-20-4-3-18(15-19(20)22)31(26,27)25-12-5-16(6-13-25)24-10-7-17(8-11-24)29-21-23-9-14-30-21/h3-4,9,14-17H,2,5-8,10-13H2,1H3
InChIKeyQZZLIVQFQJYLGA-UHFFFAOYSA-N
XLogP3.38
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 90617993
2-[1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 86264487
2-[1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-1,3-thiazole
CID 121150721
2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 90617985
2-[1-[1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 90618031
2-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]oxy-1,3-thiazole
CID 90617931
2-[1-(1-propylsulfonylpiperidin-4-yl)piperidin-4-yl]oxy-1,3-thiazole
CID 90618011
(3,4-diethoxyphenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617839
2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)piperidin-4-yl]oxy-1,3-thiazole
CID 90617934
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
2-[1-[1-(2-phenylethylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 90617948
1-(2-ethoxyphenyl)sulfonyl-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617008

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?
The IUPAC name of 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole (CID 90617994) is 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole.
What is the SMILES notation for 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?
The canonical SMILES for 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole is CCOc1ccc(S(=O)(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)cc1F.
What is the InChIKey of 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?
The InChIKey is QZZLIVQFQJYLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4S2/c1-2-28-20-4-3-18(15-19(20)22)31(26,27)25-12-5-16(6-13-25)24-10-7-17(8-11-24)29-21-23-9-14-30-21/h3-4,9,14-17H,2,5-8,10-13H2,1H3.
What are the key properties of 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole?
2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole has a molecular weight of 469.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole is sourced from PubChem (CID 90617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).