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

C21H21N3O4S — CID 41451155

IUPACN-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc([N+](=O)[O-])c(C)c2)cs1
InChIInChI=1S/C21H21N3O4S/c1-13-5-6-18(9-14(13)2)23(16(4)25)21-22-17(12-29-21)11-28-19-7-8-20(24(26)27)15(3)10-19/h5-10,12H,11H2,1-4H3
InChIKeyVRKVPVMUYQJPNH-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.24
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 41451155) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID41451155
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc([N+](=O)[O-])c(C)c2)cs1
InChIInChI=1S/C21H21N3O4S/c1-13-5-6-18(9-14(13)2)23(16(4)25)21-22-17(12-29-21)11-28-19-7-8-20(24(26)27)15(3)10-19/h5-10,12H,11H2,1-4H3
InChIKeyVRKVPVMUYQJPNH-UHFFFAOYSA-N
XLogP5.24
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 8563300
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 55306608
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
N-[4-[(4-benzoylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16611293
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (CID 41451155) is N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc([N+](=O)[O-])c(C)c2)cs1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VRKVPVMUYQJPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-5-6-18(9-14(13)2)23(16(4)25)21-22-17(12-29-21)11-28-19-7-8-20(24(26)27)15(3)10-19/h5-10,12H,11H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 411.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 41451155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).