N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline

C16H21N3O2S — CID 133292536

IUPACN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NC(C)c2nc(C(C)(C)C)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O2S/c1-10-8-12(6-7-13(10)19(20)21)17-11(2)15-18-14(9-22-15)16(3,4)5/h6-9,11,17H,1-5H3
InChIKeyOCGRDZFKOXFVGF-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.83
Rot. Bonds4

About N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline

N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline (PubChem CID 133292536) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline
PubChem CID133292536
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NC(C)c2nc(C(C)(C)C)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O2S/c1-10-8-12(6-7-13(10)19(20)21)17-11(2)15-18-14(9-22-15)16(3,4)5/h6-9,11,17H,1-5H3
InChIKeyOCGRDZFKOXFVGF-UHFFFAOYSA-N
XLogP4.83
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline 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

2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374706
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
4-methyl-5-nitro-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 133329713
3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
CID 133299712
2-[1-(5-fluoro-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374902
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
4-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091420

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline (CID 133292536) is N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline is Cc1cc(NC(C)c2nc(C(C)(C)C)cs2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline?
The InChIKey is OCGRDZFKOXFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-8-12(6-7-13(10)19(20)21)17-11(2)15-18-14(9-22-15)16(3,4)5/h6-9,11,17H,1-5H3.
What are the key properties of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline?
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline has a molecular weight of 319.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 133292536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).