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

C13H14N4O3S — CID 82993041

IUPACN-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCc2scnc2C)c1
InChIInChI=1S/C13H14N4O3S/c1-8-12(21-7-16-8)6-15-10-5-9(13(18)14-2)3-4-11(10)17(19)20/h3-5,7,15H,6H2,1-2H3,(H,14,18)
InChIKeyNLDDZXNICWJSFW-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.33
Rot. Bonds5

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

N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide (PubChem CID 82993041) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
PubChem CID82993041
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCc2scnc2C)c1
InChIInChI=1S/C13H14N4O3S/c1-8-12(21-7-16-8)6-15-10-5-9(13(18)14-2)3-4-11(10)17(19)20/h3-5,7,15H,6H2,1-2H3,(H,14,18)
InChIKeyNLDDZXNICWJSFW-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'}

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Related Compounds

N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
4-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 63281042
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide
CID 82989009
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide?
The IUPAC name of N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide (CID 82993041) is N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide?
The canonical SMILES for N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCc2scnc2C)c1.
What is the InChIKey of N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide?
The InChIKey is NLDDZXNICWJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-12(21-7-16-8)6-15-10-5-9(13(18)14-2)3-4-11(10)17(19)20/h3-5,7,15H,6H2,1-2H3,(H,14,18).
What are the key properties of N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide?
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-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-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide is sourced from PubChem (CID 82993041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).