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

C21H26FN3O2S — CID 11315651

IUPAC2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C21H26FN3O2S/c1-24(2)20(26)16(9-18-13-28-14-23-18)11-25-7-5-21(6-8-25)19-10-17(22)4-3-15(19)12-27-21/h3-4,10,13-14,16H,5-9,11-12H2,1-2H3
InChIKeyJCRHKNSIOZXKIA-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.05
Rot. Bonds5

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

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 11315651) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
PubChem CID11315651
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C21H26FN3O2S/c1-24(2)20(26)16(9-18-13-28-14-23-18)11-25-7-5-21(6-8-25)19-10-17(22)4-3-15(19)12-27-21/h3-4,10,13-14,16H,5-9,11-12H2,1-2H3
InChIKeyJCRHKNSIOZXKIA-UHFFFAOYSA-N
XLogP3.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide (CID 11315651) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-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,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide is CN(C)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,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is JCRHKNSIOZXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-24(2)20(26)16(9-18-13-28-14-23-18)11-25-7-5-21(6-8-25)19-10-17(22)4-3-15(19)12-27-21/h3-4,10,13-14,16H,5-9,11-12H2,1-2H3.
What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide?
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 403.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 11315651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).