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

C13H14N4O3S — CID 62161200

IUPAC5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cc(N)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H14N4O3S/c1-8-15-10(7-21-8)6-16(2)13(18)11-5-9(14)3-4-12(11)17(19)20/h3-5,7H,6,14H2,1-2H3
InChIKeyWGHDOXKOFZFZIJ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.21
Rot. Bonds4

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

5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 62161200) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID62161200
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cc(N)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H14N4O3S/c1-8-15-10(7-21-8)6-16(2)13(18)11-5-9(14)3-4-12(11)17(19)20/h3-5,7H,6,14H2,1-2H3
InChIKeyWGHDOXKOFZFZIJ-UHFFFAOYSA-N
XLogP2.21
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-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

3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970
5-bromo-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 65309481
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80614966
3-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525434
2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80812701
6-amino-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
CID 62160527

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide (CID 62161200) is 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide is Cc1nc(CN(C)C(=O)c2cc(N)ccc2[N+](=O)[O-])cs1.
What is the InChIKey of 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is WGHDOXKOFZFZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-15-10(7-21-8)6-16(2)13(18)11-5-9(14)3-4-12(11)17(19)20/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide?
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 306.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 62161200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).