N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide

C13H14N4O3S — CID 82989833

IUPACN-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCc2nccs2)c1
InChIInChI=1S/C13H14N4O3S/c1-2-14-13(18)9-3-4-11(17(19)20)10(7-9)16-8-12-15-5-6-21-12/h3-7,16H,2,8H2,1H3,(H,14,18)
InChIKeyZTKGTJQXFHLIGL-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.41
Rot. Bonds6

About N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide

N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide (PubChem CID 82989833) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
PubChem CID82989833
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCc2nccs2)c1
InChIInChI=1S/C13H14N4O3S/c1-2-14-13(18)9-3-4-11(17(19)20)10(7-9)16-8-12-15-5-6-21-12/h3-7,16H,2,8H2,1H3,(H,14,18)
InChIKeyZTKGTJQXFHLIGL-UHFFFAOYSA-N
XLogP2.41
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.41
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-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide 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-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide?
The IUPAC name of N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide (CID 82989833) is N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide.
What is the SMILES notation for N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide?
The canonical SMILES for N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(NCc2nccs2)c1.
What is the InChIKey of N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide?
The InChIKey is ZTKGTJQXFHLIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-14-13(18)9-3-4-11(17(19)20)10(7-9)16-8-12-15-5-6-21-12/h3-7,16H,2,8H2,1H3,(H,14,18).
What are the key properties of N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide?
N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide has a molecular weight of 306.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide is sourced from PubChem (CID 82989833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).