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

C24H30FN3O3S — CID 11547099

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)C(Cc2cscn2)CN2CCC3(CC2)OCc2ccc(F)cc23)C1
InChIInChI=1S/C24H30FN3O3S/c1-23(30)4-9-28(15-23)22(29)18(10-20-14-32-16-26-20)12-27-7-5-24(6-8-27)21-11-19(25)3-2-17(21)13-31-24/h2-3,11,14,16,18,30H,4-10,12-13,15H2,1H3
InChIKeyUNJQQMIHFDXIFN-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.95
Rot. Bonds5

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 11547099) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID11547099
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)C(Cc2cscn2)CN2CCC3(CC2)OCc2ccc(F)cc23)C1
InChIInChI=1S/C24H30FN3O3S/c1-23(30)4-9-28(15-23)22(29)18(10-20-14-32-16-26-20)12-27-7-5-24(6-8-27)21-11-19(25)3-2-17(21)13-31-24/h2-3,11,14,16,18,30H,4-10,12-13,15H2,1H3
InChIKeyUNJQQMIHFDXIFN-UHFFFAOYSA-N
XLogP2.95
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one (CID 11547099) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one is CC1(O)CCN(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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is UNJQQMIHFDXIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-23(30)4-9-28(15-23)22(29)18(10-20-14-32-16-26-20)12-27-7-5-24(6-8-27)21-11-19(25)3-2-17(21)13-31-24/h2-3,11,14,16,18,30H,4-10,12-13,15H2,1H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 459.59 g/mol, XLogP of 2.95, 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-methylpyrrolidin-1-yl)-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 11547099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).