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

C13H12F3N5O3S — CID 141373174

IUPACN-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(N(C)C)n2)s1
InChIInChI=1S/C13H12F3N5O3S/c1-6-17-10(13(14,15)16)9(25-6)12(22)19-8-5-4-7(21(23)24)11(18-8)20(2)3/h4-5H,1-3H3,(H,18,19,22)
InChIKeyUZFPQQDAFNMURN-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.09
Rot. Bonds4

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

N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373174) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373174
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC NameN-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(N(C)C)n2)s1
InChIInChI=1S/C13H12F3N5O3S/c1-6-17-10(13(14,15)16)9(25-6)12(22)19-8-5-4-7(21(23)24)11(18-8)20(2)3/h4-5H,1-3H3,(H,18,19,22)
InChIKeyUZFPQQDAFNMURN-UHFFFAOYSA-N
XLogP3.09
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373174) is N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(N(C)C)n2)s1.
What is the InChIKey of N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UZFPQQDAFNMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-6-17-10(13(14,15)16)9(25-6)12(22)19-8-5-4-7(21(23)24)11(18-8)20(2)3/h4-5H,1-3H3,(H,18,19,22).
What are the key properties of N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 375.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-5-nitro-2-pyridinyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).