N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C25H28N4O5S — CID 3205331

IUPACN'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-34-21-10-6-19(7-11-21)29(24(32)13-12-22(30)28-25-26-14-15-35-25)17-23(31)27-16-18-4-8-20(33-2)9-5-18/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyNMVCGNFBDUHODJ-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.62
Rot. Bonds12

About N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205331) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205331
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-34-21-10-6-19(7-11-21)29(24(32)13-12-22(30)28-25-26-14-15-35-25)17-23(31)27-16-18-4-8-20(33-2)9-5-18/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyNMVCGNFBDUHODJ-UHFFFAOYSA-N
XLogP3.62
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
CID 2531523
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 651341
N-(4-methoxybenzyl)-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096818
2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(thiazol-2-yl)acetamide
CID 2155336
1-(4-methoxyphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2947457
N-(4-Methoxy-benzyl)-N-[(4-methoxy-benzylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205335
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205357
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205365
N-Cyclopentylcarbamoylmethyl-N-(4-ethoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205396
N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205481
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205494
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205540

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205331) is N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is NMVCGNFBDUHODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-34-21-10-6-19(7-11-21)29(24(32)13-12-22(30)28-25-26-14-15-35-25)17-23(31)27-16-18-4-8-20(33-2)9-5-18/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 496.59 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).