6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole

C21H21FN4O3S — CID 169107141

IUPAC6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4nc(-c5cnco5)cs4)CC3)noc2c1
InChIInChI=1S/C21H21FN4O3S/c22-15-2-3-16-18(10-15)29-25-20(16)14-4-7-26(8-5-14)6-1-9-27-21-24-17(12-30-21)19-11-23-13-28-19/h2-3,10-14H,1,4-9H2
InChIKeySPUDGYNEGKKPAW-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.73
Rot. Bonds7

About 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 169107141) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID169107141
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4nc(-c5cnco5)cs4)CC3)noc2c1
InChIInChI=1S/C21H21FN4O3S/c22-15-2-3-16-18(10-15)29-25-20(16)14-4-7-26(8-5-14)6-1-9-27-21-24-17(12-30-21)19-11-23-13-28-19/h2-3,10-14H,1,4-9H2
InChIKeySPUDGYNEGKKPAW-UHFFFAOYSA-N
XLogP4.73
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole (CID 169107141) is 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4nc(-c5cnco5)cs4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is SPUDGYNEGKKPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-15-2-3-16-18(10-15)29-25-20(16)14-4-7-26(8-5-14)6-1-9-27-21-24-17(12-30-21)19-11-23-13-28-19/h2-3,10-14H,1,4-9H2.
What are the key properties of 6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 428.49 g/mol, XLogP of 4.73, 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-[[4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]oxy]propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 169107141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).