[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

C21H22N4O4S — CID 55562948

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOc1ccccc1-c1nc(CC(=O)OCC(=O)N(CCC#N)CCC#N)cs1
InChIInChI=1S/C21H22N4O4S/c1-2-28-18-8-4-3-7-17(18)21-24-16(15-30-21)13-20(27)29-14-19(26)25(11-5-9-22)12-6-10-23/h3-4,7-8,15H,2,5-6,11-14H2,1H3
InChIKeyHUOKXXZMVSDUIP-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.95
Rot. Bonds11

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 55562948) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID55562948
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOc1ccccc1-c1nc(CC(=O)OCC(=O)N(CCC#N)CCC#N)cs1
InChIInChI=1S/C21H22N4O4S/c1-2-28-18-8-4-3-7-17(18)21-24-16(15-30-21)13-20(27)29-14-19(26)25(11-5-9-22)12-6-10-23/h3-4,7-8,15H,2,5-6,11-14H2,1H3
InChIKeyHUOKXXZMVSDUIP-UHFFFAOYSA-N
XLogP2.95
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55507015
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 42438100
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55508852
ethyl 3-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485086
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55506929
ethyl 2-[2-[2-cyanoethyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575673
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methylbutan-2-yl)acetamide
CID 43039088
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 8505147
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 16591401
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16590476

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 55562948) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is CCOc1ccccc1-c1nc(CC(=O)OCC(=O)N(CCC#N)CCC#N)cs1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is HUOKXXZMVSDUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-2-28-18-8-4-3-7-17(18)21-24-16(15-30-21)13-20(27)29-14-19(26)25(11-5-9-22)12-6-10-23/h3-4,7-8,15H,2,5-6,11-14H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 426.50 g/mol, XLogP of 2.95, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55562948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).