5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

C22H21FN4O2S — CID 78842488

IUPAC5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCCCC3c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H21FN4O2S/c23-15-8-10-16(11-9-15)28-14-20-25-21(29-26-20)13-27-12-4-3-6-18(27)22-24-17-5-1-2-7-19(17)30-22/h1-2,5,7-11,18H,3-4,6,12-14H2
InChIKeyMAXUYFMBVNZIAN-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.12
Rot. Bonds6

About 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 78842488) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID78842488
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCCCC3c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H21FN4O2S/c23-15-8-10-16(11-9-15)28-14-20-25-21(29-26-20)13-27-12-4-3-6-18(27)22-24-17-5-1-2-7-19(17)30-22/h1-2,5,7-11,18H,3-4,6,12-14H2
InChIKeyMAXUYFMBVNZIAN-UHFFFAOYSA-N
XLogP5.12
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167614
3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97238225
3-(phenoxymethyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 45197802
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
2-[(2R)-1-[2-(2-fluorophenoxy)ethyl]piperidin-2-yl]-1,3-benzothiazole
CID 95567776
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 55500488
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 16566248
3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120753436
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41208277
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole (CID 78842488) is 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole is Fc1ccc(OCc2noc(CN3CCCCC3c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is MAXUYFMBVNZIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-15-8-10-16(11-9-15)28-14-20-25-21(29-26-20)13-27-12-4-3-6-18(27)22-24-17-5-1-2-7-19(17)30-22/h1-2,5,7-11,18H,3-4,6,12-14H2.
What are the key properties of 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 424.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78842488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).