N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide

C20H19N3O4S — CID 39142612

IUPACN-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)N(C)Cc3ccccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C20H19N3O4S/c1-14-7-9-16(10-8-14)27-12-19-21-17(13-28-19)20(24)22(2)11-15-5-3-4-6-18(15)23(25)26/h3-10,13H,11-12H2,1-2H3
InChIKeyLYUVOSKWGQTXLO-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.21
Rot. Bonds7

About N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide

N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 39142612) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID39142612
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)N(C)Cc3ccccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C20H19N3O4S/c1-14-7-9-16(10-8-14)27-12-19-21-17(13-28-19)20(24)22(2)11-15-5-3-4-6-18(15)23(25)26/h3-10,13H,11-12H2,1-2H3
InChIKeyLYUVOSKWGQTXLO-UHFFFAOYSA-N
XLogP4.21
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.21
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'}

Analyze N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[(4-methylphenoxy)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 38076408
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46474338
N-(2-amino-2-oxoethyl)-N-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 56809028
2-[(4-chlorophenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 55538672
4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 112819451
N,4-dimethyl-2-[(4-methylphenoxy)methyl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 18114084
2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
CID 55654397
N-ethyl-N-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42835464
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 111543162
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24529346
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 31144646

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 39142612) is N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)N(C)Cc3ccccc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LYUVOSKWGQTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14-7-9-16(10-8-14)27-12-19-21-17(13-28-19)20(24)22(2)11-15-5-3-4-6-18(15)23(25)26/h3-10,13H,11-12H2,1-2H3.
What are the key properties of N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 39142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).