5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole

C22H23FN3O3S- — CID 155092220

IUPAC5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
SMILESO=S([O-])NCc1cc(C2CCN(Cc3cc(-c4ccccc4)no3)CC2)ccc1F
InChIInChI=1S/C22H24FN3O3S/c23-21-7-6-18(12-19(21)14-24-30(27)28)16-8-10-26(11-9-16)15-20-13-22(25-29-20)17-4-2-1-3-5-17/h1-7,12-13,16,24H,8-11,14-15H2,(H,27,28)/p-1
InChIKeyQAEADTQJECLFMW-UHFFFAOYSA-M
MW428.51 g/mol
LogP3.74
Rot. Bonds7

About 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole

5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole (PubChem CID 155092220) has the molecular formula C22H23FN3O3S- and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
PubChem CID155092220
Molecular FormulaC22H23FN3O3S-
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
SMILESO=S([O-])NCc1cc(C2CCN(Cc3cc(-c4ccccc4)no3)CC2)ccc1F
InChIInChI=1S/C22H24FN3O3S/c23-21-7-6-18(12-19(21)14-24-30(27)28)16-8-10-26(11-9-16)15-20-13-22(25-29-20)17-4-2-1-3-5-17/h1-7,12-13,16,24H,8-11,14-15H2,(H,27,28)/p-1
InChIKeyQAEADTQJECLFMW-UHFFFAOYSA-M
XLogP3.74
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole (CID 155092220) is 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole is O=S([O-])NCc1cc(C2CCN(Cc3cc(-c4ccccc4)no3)CC2)ccc1F.
What is the InChIKey of 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
The InChIKey is QAEADTQJECLFMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24FN3O3S/c23-21-7-6-18(12-19(21)14-24-30(27)28)16-8-10-26(11-9-16)15-20-13-22(25-29-20)17-4-2-1-3-5-17/h1-7,12-13,16,24H,8-11,14-15H2,(H,27,28)/p-1.
What are the key properties of 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole has a molecular weight of 428.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 155092220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).