N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

C21H21N3O5S — CID 38897729

IUPACN-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCc1csc(N(C(C)=O)c2ccc(C)cc2C)n1
InChIInChI=1S/C21H21N3O5S/c1-13-5-7-18(14(2)9-13)23(15(3)25)21-22-16(12-30-21)11-29-20-10-17(24(26)27)6-8-19(20)28-4/h5-10,12H,11H2,1-4H3
InChIKeyGNENJSLSZBDPAB-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.94
Rot. Bonds7

About N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 38897729) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID38897729
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCc1csc(N(C(C)=O)c2ccc(C)cc2C)n1
InChIInChI=1S/C21H21N3O5S/c1-13-5-7-18(14(2)9-13)23(15(3)25)21-22-16(12-30-21)11-29-20-10-17(24(26)27)6-8-19(20)28-4/h5-10,12H,11H2,1-4H3
InChIKeyGNENJSLSZBDPAB-UHFFFAOYSA-N
XLogP4.94
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-acetyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55579144
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 8563300
N-[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55578087
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092
1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038270
4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851559
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550219
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 38930712
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (CID 38897729) is N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is COc1ccc([N+](=O)[O-])cc1OCc1csc(N(C(C)=O)c2ccc(C)cc2C)n1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is GNENJSLSZBDPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13-5-7-18(14(2)9-13)23(15(3)25)21-22-16(12-30-21)11-29-20-10-17(24(26)27)6-8-19(20)28-4/h5-10,12H,11H2,1-4H3.
What are the key properties of N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 427.48 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 38897729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).