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

C14H14F3N5O3S — CID 86281251

IUPACN-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(N)n2)s1
InChIInChI=1S/C14H14F3N5O3S/c1-2-3-4-9-21-11(14(15,16)17)10(26-9)13(23)20-8-6-5-7(22(24)25)12(18)19-8/h5-6H,2-4H2,1H3,(H3,18,19,20,23)
InChIKeyLYBDBZFCSYYZKG-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.64
Rot. Bonds6

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

N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 86281251) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID86281251
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC NameN-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(N)n2)s1
InChIInChI=1S/C14H14F3N5O3S/c1-2-3-4-9-21-11(14(15,16)17)10(26-9)13(23)20-8-6-5-7(22(24)25)12(18)19-8/h5-6H,2-4H2,1H3,(H3,18,19,20,23)
InChIKeyLYBDBZFCSYYZKG-UHFFFAOYSA-N
XLogP3.64
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 86281251) is N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCCCc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(N)n2)s1.
What is the InChIKey of N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LYBDBZFCSYYZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c1-2-3-4-9-21-11(14(15,16)17)10(26-9)13(23)20-8-6-5-7(22(24)25)12(18)19-8/h5-6H,2-4H2,1H3,(H3,18,19,20,23).
What are the key properties of N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 389.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-nitro-2-pyridinyl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86281251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).