ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate

C24H30FN3O4S — CID 69264568

IUPACethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C24H30FN3O4S/c1-3-31-22(29)13-27(2)23(30)18(10-20-15-33-16-26-20)12-28-8-6-24(7-9-28)21-11-19(25)5-4-17(21)14-32-24/h4-5,11,15-16,18H,3,6-10,12-14H2,1-2H3
InChIKeyQZUXDYWHMGYGBF-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.98
Rot. Bonds8

About ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate

ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate (PubChem CID 69264568) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate
PubChem CID69264568
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Nameethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C24H30FN3O4S/c1-3-31-22(29)13-27(2)23(30)18(10-20-15-33-16-26-20)12-28-8-6-24(7-9-28)21-11-19(25)5-4-17(21)14-32-24/h4-5,11,15-16,18H,3,6-10,12-14H2,1-2H3
InChIKeyQZUXDYWHMGYGBF-UHFFFAOYSA-N
XLogP2.98
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate with MolForge

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Related Compounds

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265899
N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
CID 58948266
2-[(5-fluoro-1-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(1,3-thiazol-4-yl)propanamide
CID 11509941
ethyl 2-[(2-chlorophenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propanoate
CID 69265730
2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
CID 69265028
2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
CID 58948297
2-[(5-fluorospiro[6,7-dihydro-1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxypropyl)-N-methyl-3-(1,3-thiazol-4-yl)propanamide
CID 143112795
2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
CID 69265202
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263934
2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-(4-methylpyrazol-1-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69264409
(Z)-N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-4-(methylamino)-5-sulfanylpent-4-enamide
CID 89281239
2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate (CID 69264568) is ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.
What is the InChIKey of ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate?
The InChIKey is QZUXDYWHMGYGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-3-31-22(29)13-27(2)23(30)18(10-20-15-33-16-26-20)12-28-8-6-24(7-9-28)21-11-19(25)5-4-17(21)14-32-24/h4-5,11,15-16,18H,3,6-10,12-14H2,1-2H3.
What are the key properties of ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate?
ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate has a molecular weight of 475.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoyl]-methylamino]acetate is sourced from PubChem (CID 69264568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).