1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine

C13H15N3O3S — CID 3661554

IUPAC1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H15N3O3S/c1-8(14-2)13-15-10(7-20-13)9-4-5-12(19-3)11(6-9)16(17)18/h4-8,14H,1-3H3
InChIKeyXETPOEZRUZBAKX-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.01
Rot. Bonds5

About 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine

1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine (PubChem CID 3661554) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
PubChem CID3661554
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H15N3O3S/c1-8(14-2)13-15-10(7-20-13)9-4-5-12(19-3)11(6-9)16(17)18/h4-8,14H,1-3H3
InChIKeyXETPOEZRUZBAKX-UHFFFAOYSA-N
XLogP3.01
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine 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

1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4613320
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
1-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3616998
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
CID 5170786
3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
CID 13170686
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
4-(4-ethoxy-3-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567435
4-(3-fluoro-4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 59333191
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
CID 166086486
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 21408386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine (CID 3661554) is 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine is CNC(C)c1nc(-c2ccc(OC)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The InChIKey is XETPOEZRUZBAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(14-2)13-15-10(7-20-13)9-4-5-12(19-3)11(6-9)16(17)18/h4-8,14H,1-3H3.
What are the key properties of 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 3661554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).