3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

C35H39N3O5S — CID 10282481

IUPAC3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCCCCC#Cc1ccc([C@@H]2S[C@H](CC(=O)NCCc3ccc(OC)c(OCC)c3)C(=O)N2c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C35H39N3O5S/c1-4-6-7-8-10-24-13-16-26(17-14-24)35-38(28-12-9-11-27(22-28)33(36)40)34(41)31(44-35)23-32(39)37-20-19-25-15-18-29(42-3)30(21-25)43-5-2/h9,11-18,21-22,31,35H,4-7,19-20,23H2,1-3H3,(H2,36,40)(H,37,39)/t31-,35+/m1/s1
InChIKeyGBZZEYKCHDYVAK-NQVJXQQZSA-N
MW613.78 g/mol
LogP5.63
Rot. Bonds13

About 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 10282481) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID10282481
Molecular FormulaC35H39N3O5S
Molecular Weight613.78 g/mol
Exact Mass613.26
IUPAC Name3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCCCCC#Cc1ccc([C@@H]2S[C@H](CC(=O)NCCc3ccc(OC)c(OCC)c3)C(=O)N2c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C35H39N3O5S/c1-4-6-7-8-10-24-13-16-26(17-14-24)35-38(28-12-9-11-27(22-28)33(36)40)34(41)31(44-35)23-32(39)37-20-19-25-15-18-29(42-3)30(21-25)43-5-2/h9,11-18,21-22,31,35H,4-7,19-20,23H2,1-3H3,(H2,36,40)(H,37,39)/t31-,35+/m1/s1
InChIKeyGBZZEYKCHDYVAK-NQVJXQQZSA-N
XLogP5.63
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide 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

3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10122234
3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10188890
3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
CID 139981616
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
2-cyano-N-[2-(4-methoxy-3-propoxyphenyl)ethyl]acetamide
CID 22686514
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]ethyl]-3-[3-[hydroxy(methoxy)methyl]phenyl]-5-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 142112402
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 10282481) is 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is CCCCC#Cc1ccc([C@@H]2S[C@H](CC(=O)NCCc3ccc(OC)c(OCC)c3)C(=O)N2c2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is GBZZEYKCHDYVAK-NQVJXQQZSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-4-6-7-8-10-24-13-16-26(17-14-24)35-38(28-12-9-11-27(22-28)33(36)40)34(41)31(44-35)23-32(39)37-20-19-25-15-18-29(42-3)30(21-25)43-5-2/h9,11-18,21-22,31,35H,4-7,19-20,23H2,1-3H3,(H2,36,40)(H,37,39)/t31-,35+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 613.78 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 10282481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).