N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide

C29H29FN4O2S — CID 156906925

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H29FN4O2S/c1-29(2,3)22-9-11-24(12-10-22)34(28(36)27-33-16-17-37-27)25(21-7-5-14-31-19-21)26(35)32-15-13-20-6-4-8-23(30)18-20/h4-12,14,16-19,25H,13,15H2,1-3H3,(H,32,35)
InChIKeyWUBAALIYHKNSBF-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.72
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide (PubChem CID 156906925) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide
PubChem CID156906925
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H29FN4O2S/c1-29(2,3)22-9-11-24(12-10-22)34(28(36)27-33-16-17-37-27)25(21-7-5-14-31-19-21)26(35)32-15-13-20-6-4-8-23(30)18-20/h4-12,14,16-19,25H,13,15H2,1-3H3,(H,32,35)
InChIKeyWUBAALIYHKNSBF-UHFFFAOYSA-N
XLogP5.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide (CID 156906925) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is WUBAALIYHKNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-29(2,3)22-9-11-24(12-10-22)34(28(36)27-33-16-17-37-27)25(21-7-5-14-31-19-21)26(35)32-15-13-20-6-4-8-23(30)18-20/h4-12,14,16-19,25H,13,15H2,1-3H3,(H,32,35).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 156906925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).