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

C13H14N4O3S — CID 115936642

IUPAC2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
SMILESCNc1c(C(=O)NCc2nc(C)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-8-7-21-11(16-8)6-15-13(18)9-4-3-5-10(17(19)20)12(9)14-2/h3-5,7,14H,6H2,1-2H3,(H,15,18)
InChIKeyHQFHDUAGXCPKFI-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.33
Rot. Bonds5

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

2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 115936642) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID115936642
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
SMILESCNc1c(C(=O)NCc2nc(C)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-8-7-21-11(16-8)6-15-13(18)9-4-3-5-10(17(19)20)12(9)14-2/h3-5,7,14H,6H2,1-2H3,(H,15,18)
InChIKeyHQFHDUAGXCPKFI-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 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-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

2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115936633
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
2-(2-cyanophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 29278478
2-[methyl(methylsulfonyl)amino]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 143974434
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
CID 104773220
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrrole-3-carboxamide
CID 131895425
N,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688065

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide (CID 115936642) is 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide is CNc1c(C(=O)NCc2nc(C)cs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is HQFHDUAGXCPKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-7-21-11(16-8)6-15-13(18)9-4-3-5-10(17(19)20)12(9)14-2/h3-5,7,14H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide?
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-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 2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 115936642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).