2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C21H22N4O4S — CID 24593908

IUPAC2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCOc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-29-18-9-7-15(8-10-18)12-24(2)13-20(26)23-21-22-19(14-30-21)16-5-4-6-17(11-16)25(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,22,23,26)
InChIKeyBLSBQVQOWOCRJY-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.19
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 24593908) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID24593908
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCOc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-29-18-9-7-15(8-10-18)12-24(2)13-20(26)23-21-22-19(14-30-21)16-5-4-6-17(11-16)25(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,22,23,26)
InChIKeyBLSBQVQOWOCRJY-UHFFFAOYSA-N
XLogP4.19
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593968
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16961838
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 24593910
4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19184062
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 24593908) is 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is CCOc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is BLSBQVQOWOCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-29-18-9-7-15(8-10-18)12-24(2)13-20(26)23-21-22-19(14-30-21)16-5-4-6-17(11-16)25(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24593908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).