[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C22H22N6O7S — CID 23938228

IUPAC[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1OC
InChIInChI=1S/C22H22N6O7S/c1-26-19-18(20(31)27(2)22(26)32)28(11-23-19)8-17(30)35-9-16(29)25-21-24-13(10-36-21)12-5-6-14(33-3)15(7-12)34-4/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,29)
InChIKeyFJVVMDBFQIUDGH-UHFFFAOYSA-N
MW514.52 g/mol
LogP0.76
Rot. Bonds8

About [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 23938228) has the molecular formula C22H22N6O7S and a molecular weight of 514.52 g/mol. Its IUPAC name is [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID23938228
Molecular FormulaC22H22N6O7S
Molecular Weight514.52 g/mol
Exact Mass514.13
IUPAC Name[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1OC
InChIInChI=1S/C22H22N6O7S/c1-26-19-18(20(31)27(2)22(26)32)28(11-23-19)8-17(30)35-9-16(29)25-21-24-13(10-36-21)12-5-6-14(33-3)15(7-12)34-4/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,29)
InChIKeyFJVVMDBFQIUDGH-UHFFFAOYSA-N
XLogP0.76
TPSA148.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate 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

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 43038734
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23733738
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 39299259
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525668
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-ylimidazol-1-yl)acetamide
CID 46969253
bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
CID 158393057
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 23938228) is [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is COc1ccc(-c2csc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1OC.
What is the InChIKey of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is FJVVMDBFQIUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O7S/c1-26-19-18(20(31)27(2)22(26)32)28(11-23-19)8-17(30)35-9-16(29)25-21-24-13(10-36-21)12-5-6-14(33-3)15(7-12)34-4/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,29).
What are the key properties of [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 514.52 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 23938228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).