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

C29H38FN3O10S — CID 69264390

IUPACN-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30FN3O3S.C6H8O7/c1-2-27(9-10-28)22(29)18(11-20-15-31-16-25-20)13-26-7-5-23(6-8-26)21-12-19(24)4-3-17(21)14-30-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,12,15-16,18,28H,2,5-11,13-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHJFRHMRZQBRUSD-UHFFFAOYSA-N
MW639.70 g/mol
LogP1.55
Rot. Bonds13

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

N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69264390) has the molecular formula C29H38FN3O10S and a molecular weight of 639.70 g/mol. Its IUPAC name is N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69264390
Molecular FormulaC29H38FN3O10S
Molecular Weight639.70 g/mol
Exact Mass639.23
IUPAC NameN-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30FN3O3S.C6H8O7/c1-2-27(9-10-28)22(29)18(11-20-15-31-16-25-20)13-26-7-5-23(6-8-26)21-12-19(24)4-3-17(21)14-30-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,12,15-16,18,28H,2,5-11,13-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHJFRHMRZQBRUSD-UHFFFAOYSA-N
XLogP1.55
TPSA198.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69264571
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
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
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
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
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-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
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
(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-[(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
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-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265201

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69264390) is N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HJFRHMRZQBRUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S.C6H8O7/c1-2-27(9-10-28)22(29)18(11-20-15-31-16-25-20)13-26-7-5-23(6-8-26)21-12-19(24)4-3-17(21)14-30-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,12,15-16,18,28H,2,5-11,13-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 639.70 g/mol, XLogP of 1.55, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N-(2-hydroxyethyl)-3-(1,3-thiazol-4-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69264390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).