N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide

C13H14N4O3S — CID 78970979

IUPACN-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2cnc(C)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3S/c1-8-15-6-10(21-8)7-16-11-4-3-9(13(18)14-2)5-12(11)17(19)20/h3-6,16H,7H2,1-2H3,(H,14,18)
InChIKeyGALYBRHECDLMCG-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.33
Rot. Bonds5

About N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide

N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide (PubChem CID 78970979) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
PubChem CID78970979
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2cnc(C)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3S/c1-8-15-6-10(21-8)7-16-11-4-3-9(13(18)14-2)5-12(11)17(19)20/h3-6,16H,7H2,1-2H3,(H,14,18)
InChIKeyGALYBRHECDLMCG-UHFFFAOYSA-N
XLogP2.33
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
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-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide 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-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
CID 133342155
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
N-methyl-3-nitro-4-[(5-phenyl-1,2-oxazol-3-yl)methylamino]benzamide
CID 133282891
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 103775110
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide (CID 78970979) is N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide is CNC(=O)c1ccc(NCc2cnc(C)s2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide?
The InChIKey is GALYBRHECDLMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-15-6-10(21-8)7-16-11-4-3-9(13(18)14-2)5-12(11)17(19)20/h3-6,16H,7H2,1-2H3,(H,14,18).
What are the key properties of N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide?
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide has a molecular weight of 306.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide is sourced from PubChem (CID 78970979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).