2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C12H9F3N4O3S — CID 141373222

IUPAC2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4O3S/c1-5-3-4-7(19(21)22)10(16-5)18-11(20)8-9(12(13,14)15)17-6(2)23-8/h3-4H,1-2H3,(H,16,18,20)
InChIKeyLRWFECMKTMIVAE-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.33
Rot. Bonds3

About 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373222) has the molecular formula C12H9F3N4O3S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373222
Molecular FormulaC12H9F3N4O3S
Molecular Weight346.29 g/mol
Exact Mass346.03
IUPAC Name2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4O3S/c1-5-3-4-7(19(21)22)10(16-5)18-11(20)8-9(12(13,14)15)17-6(2)23-8/h3-4H,1-2H3,(H,16,18,20)
InChIKeyLRWFECMKTMIVAE-UHFFFAOYSA-N
XLogP3.33
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373213
N-(6-methoxy-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373202
N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373233
N-(6-amino-5-nitro-2-pyridinyl)-2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373212
N-(6-amino-5-nitro-2-pyridinyl)-2-ethyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373176
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 68513880
N-[2-(4-fluorophenyl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 21043952
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
6-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 81138782
4-methyl-4-[(6-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 81131671
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373222) is 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1.
What is the InChIKey of 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LRWFECMKTMIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3S/c1-5-3-4-7(19(21)22)10(16-5)18-11(20)8-9(12(13,14)15)17-6(2)23-8/h3-4H,1-2H3,(H,16,18,20).
What are the key properties of 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(6-methyl-3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).