2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide

C22H28FN3O3S — CID 11597233

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C22H28FN3O3S/c1-25(8-9-27)21(28)17(10-19-14-30-15-24-19)12-26-6-4-22(5-7-26)20-11-18(23)3-2-16(20)13-29-22/h2-3,11,14-15,17,27H,4-10,12-13H2,1H3
InChIKeyJEJAIVJPIKUELV-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.41
Rot. Bonds7

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 11597233) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
PubChem CID11597233
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C22H28FN3O3S/c1-25(8-9-27)21(28)17(10-19-14-30-15-24-19)12-26-6-4-22(5-7-26)20-11-18(23)3-2-16(20)13-29-22/h2-3,11,14-15,17,27H,4-10,12-13H2,1H3
InChIKeyJEJAIVJPIKUELV-UHFFFAOYSA-N
XLogP2.41
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.41
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]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide (CID 11597233) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide is CN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.
What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is JEJAIVJPIKUELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-25(8-9-27)21(28)17(10-19-14-30-15-24-19)12-26-6-4-22(5-7-26)20-11-18(23)3-2-16(20)13-29-22/h2-3,11,14-15,17,27H,4-10,12-13H2,1H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 433.55 g/mol, XLogP of 2.41, 7 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]-N-(2-hydroxyethyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 11597233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).