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

C13H14N4O3S — CID 62176174

IUPAC5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCc2cnc(C)s2)c1
InChIInChI=1S/C13H14N4O3S/c1-8-15-6-10(21-8)7-16-13(18)11-5-9(14-2)3-4-12(11)17(19)20/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKeyDFOCMLJUTLHBJI-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.33
Rot. Bonds5

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

5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 62176174) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID62176174
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCc2cnc(C)s2)c1
InChIInChI=1S/C13H14N4O3S/c1-8-15-6-10(21-8)7-16-13(18)11-5-9(14-2)3-4-12(11)17(19)20/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKeyDFOCMLJUTLHBJI-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

5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 102741554
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62159905
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
2,5-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855023
5-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide
CID 62167041
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 102741722

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (CID 62176174) is 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is CNc1ccc([N+](=O)[O-])c(C(=O)NCc2cnc(C)s2)c1.
What is the InChIKey of 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is DFOCMLJUTLHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-15-6-10(21-8)7-16-13(18)11-5-9(14-2)3-4-12(11)17(19)20/h3-6,14H,7H2,1-2H3,(H,16,18).
What are the key properties of 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-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 5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 62176174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).