2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C21H22N4O4S — CID 16961838

IUPAC2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(OCCN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C21H22N4O4S/c1-15-5-3-8-18(11-15)29-10-9-24(2)13-20(26)23-21-22-19(14-30-21)16-6-4-7-17(12-16)25(27)28/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,22,23,26)
InChIKeyZNEQDQDWXPOEMS-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.98
Rot. Bonds9

About 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 16961838) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID16961838
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(OCCN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C21H22N4O4S/c1-15-5-3-8-18(11-15)29-10-9-24(2)13-20(26)23-21-22-19(14-30-21)16-6-4-7-17(12-16)25(27)28/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,22,23,26)
InChIKeyZNEQDQDWXPOEMS-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593908
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178918
4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19184062
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 16565427
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26429633
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 16961838) is 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1cccc(OCCN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZNEQDQDWXPOEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-5-3-8-18(11-15)29-10-9-24(2)13-20(26)23-21-22-19(14-30-21)16-6-4-7-17(12-16)25(27)28/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16961838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).