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

C20H18ClN3O4S — CID 38930709

IUPACN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C20H18ClN3O4S/c1-12-4-6-17(8-13(12)2)23(14(3)25)20-22-16(11-29-20)10-28-19-7-5-15(21)9-18(19)24(26)27/h4-9,11H,10H2,1-3H3
InChIKeyLJVRPBHTKLVGDW-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.59
Rot. Bonds6

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

N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 38930709) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID38930709
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C20H18ClN3O4S/c1-12-4-6-17(8-13(12)2)23(14(3)25)20-22-16(11-29-20)10-28-19-7-5-15(21)9-18(19)24(26)27/h4-9,11H,10H2,1-3H3
InChIKeyLJVRPBHTKLVGDW-UHFFFAOYSA-N
XLogP5.59
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.59
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-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 41451155
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 38930712
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 46535229
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
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-(methylamino)-3-nitrobenzoate
CID 41280108
N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 24617107
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[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 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 55316387

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 38930709) is N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is LJVRPBHTKLVGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-12-4-6-17(8-13(12)2)23(14(3)25)20-22-16(11-29-20)10-28-19-7-5-15(21)9-18(19)24(26)27/h4-9,11H,10H2,1-3H3.
What are the key properties of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 431.90 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 38930709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).