6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole

C22H22FN5O2S — CID 54767290

IUPAC6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCSc4nnc(-c5ccncc5)o4)CC3)noc2c1
InChIInChI=1S/C22H22FN5O2S/c23-17-2-3-18-19(14-17)30-27-20(18)15-6-11-28(12-7-15)10-1-13-31-22-26-25-21(29-22)16-4-8-24-9-5-16/h2-5,8-9,14-15H,1,6-7,10-13H2
InChIKeyCXCUBZJGGQAXFK-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.77
Rot. Bonds7

About 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 54767290) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID54767290
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCSc4nnc(-c5ccncc5)o4)CC3)noc2c1
InChIInChI=1S/C22H22FN5O2S/c23-17-2-3-18-19(14-17)30-27-20(18)15-6-11-28(12-7-15)10-1-13-31-22-26-25-21(29-22)16-4-8-24-9-5-16/h2-5,8-9,14-15H,1,6-7,10-13H2
InChIKeyCXCUBZJGGQAXFK-UHFFFAOYSA-N
XLogP4.77
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine
CID 19372934
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 163352050
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
6-fluoro-3-[1-(4-indazol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322818
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91033130

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole (CID 54767290) is 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCSc4nnc(-c5ccncc5)o4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is CXCUBZJGGQAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-17-2-3-18-19(14-17)30-27-20(18)15-6-11-28(12-7-15)10-1-13-31-22-26-25-21(29-22)16-4-8-24-9-5-16/h2-5,8-9,14-15H,1,6-7,10-13H2.
What are the key properties of 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 439.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 54767290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).