2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide

C21H22N4O5S — CID 46401344

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)NCCNc3ccc([N+](=O)[O-])cc3)cs2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-29-18-8-3-14(11-19(18)30-2)21-24-16(13-31-21)12-20(26)23-10-9-22-15-4-6-17(7-5-15)25(27)28/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,26)
InChIKeyMAVOCALRELTXPB-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.51
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 46401344) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide
PubChem CID46401344
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)NCCNc3ccc([N+](=O)[O-])cc3)cs2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-29-18-8-3-14(11-19(18)30-2)21-24-16(13-31-21)12-20(26)23-10-9-22-15-4-6-17(7-5-15)25(27)28/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,26)
InChIKeyMAVOCALRELTXPB-UHFFFAOYSA-N
XLogP3.51
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylphenoxy)butyl]acetamide
CID 55799785
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7900431
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9404295
N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55583357
N-(2-amino-2-ethylbutyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119642682
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46807296
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55483309
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide (CID 46401344) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide is COc1ccc(-c2nc(CC(=O)NCCNc3ccc([N+](=O)[O-])cc3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide?
The InChIKey is MAVOCALRELTXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-29-18-8-3-14(11-19(18)30-2)21-24-16(13-31-21)12-20(26)23-10-9-22-15-4-6-17(7-5-15)25(27)28/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 442.50 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 46401344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).