2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one

C23H28FN3O3S — CID 11583131

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCC1(O)CN(C(=O)C(Cc2cscn2)CN2CCC3(CC2)OCc2ccc(F)cc23)C1
InChIInChI=1S/C23H28FN3O3S/c1-22(29)13-27(14-22)21(28)17(8-19-12-31-15-25-19)10-26-6-4-23(5-7-26)20-9-18(24)3-2-16(20)11-30-23/h2-3,9,12,15,17,29H,4-8,10-11,13-14H2,1H3
InChIKeyHLBUPCIXSFVRCC-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.56
Rot. Bonds5

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 11583131) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID11583131
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCC1(O)CN(C(=O)C(Cc2cscn2)CN2CCC3(CC2)OCc2ccc(F)cc23)C1
InChIInChI=1S/C23H28FN3O3S/c1-22(29)13-27(14-22)21(28)17(8-19-12-31-15-25-19)10-26-6-4-23(5-7-26)20-9-18(24)3-2-16(20)11-30-23/h2-3,9,12,15,17,29H,4-8,10-11,13-14H2,1H3
InChIKeyHLBUPCIXSFVRCC-UHFFFAOYSA-N
XLogP2.56
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one (CID 11583131) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one is CC1(O)CN(C(=O)C(Cc2cscn2)CN2CCC3(CC2)OCc2ccc(F)cc23)C1.
What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is HLBUPCIXSFVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-22(29)13-27(14-22)21(28)17(8-19-12-31-15-25-19)10-26-6-4-23(5-7-26)20-9-18(24)3-2-16(20)11-30-23/h2-3,9,12,15,17,29H,4-8,10-11,13-14H2,1H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 445.56 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 11583131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).