N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide

C25H28F3N5O2S — CID 46834945

IUPACN-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1cc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1cccnc1
InChIInChI=1S/C25H28F3N5O2S/c1-5-6-12-33-15-20(24(2,3)4)36-23(33)30-22(35)18-13-17(25(26,27)28)9-10-19(18)31-32-21(34)16-8-7-11-29-14-16/h7-11,13-15,31H,5-6,12H2,1-4H3,(H,32,34)/b30-23+
InChIKeyQWRKHIVLDAAWQV-JJKYIXSRSA-N
MW519.59 g/mol
LogP5.56
Rot. Bonds7

About N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide

N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide (PubChem CID 46834945) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
PubChem CID46834945
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC NameN-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1cc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1cccnc1
InChIInChI=1S/C25H28F3N5O2S/c1-5-6-12-33-15-20(24(2,3)4)36-23(33)30-22(35)18-13-17(25(26,27)28)9-10-19(18)31-32-21(34)16-8-7-11-29-14-16/h7-11,13-15,31H,5-6,12H2,1-4H3,(H,32,34)/b30-23+
InChIKeyQWRKHIVLDAAWQV-JJKYIXSRSA-N
XLogP5.56
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide (CID 46834945) is N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide is CCCCn1cc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1cccnc1.
What is the InChIKey of N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QWRKHIVLDAAWQV-JJKYIXSRSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c1-5-6-12-33-15-20(24(2,3)4)36-23(33)30-22(35)18-13-17(25(26,27)28)9-10-19(18)31-32-21(34)16-8-7-11-29-14-16/h7-11,13-15,31H,5-6,12H2,1-4H3,(H,32,34)/b30-23+.
What are the key properties of N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 519.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-5-tert-butyl-1,3-thiazol-2-ylidene)-2-[2-(pyridine-3-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46834945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).