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

C21H21N3O4S — CID 8563300

IUPACN-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc(C)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C21H21N3O4S/c1-13-5-8-20(19(9-13)24(26)27)28-11-17-12-29-21(22-17)23(16(4)25)18-7-6-14(2)15(3)10-18/h5-10,12H,11H2,1-4H3
InChIKeyVMCYYTZOYGMBSA-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.24
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 8563300) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID8563300
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc(C)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C21H21N3O4S/c1-13-5-8-20(19(9-13)24(26)27)28-11-17-12-29-21(22-17)23(16(4)25)18-7-6-14(2)15(3)10-18/h5-10,12H,11H2,1-4H3
InChIKeyVMCYYTZOYGMBSA-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-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 41451155
N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 38897729
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
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 3-methylbenzoate
CID 7785928
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
N-[4-[(2-bromophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16610927
N-[4-[(4-acetyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55579144
N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 24617107

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (CID 8563300) is N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc(C)cc2[N+](=O)[O-])cs1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VMCYYTZOYGMBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-5-8-20(19(9-13)24(26)27)28-11-17-12-29-21(22-17)23(16(4)25)18-7-6-14(2)15(3)10-18/h5-10,12H,11H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-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-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 8563300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).