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

C29H29FN4O2S — CID 156906398

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

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 156906398) 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-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 156906398
• Molecular Formula: C29H29FN4O2S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)c2cscn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
• InChI: InChI=1S/C29H29FN4O2S/c1-29(2,3)22-9-11-24(12-10-22)34(28(36)25-18-37-19-33-25)26(21-7-5-14-31-17-21)27(35)32-15-13-20-6-4-8-23(30)16-20/h4-12,14,16-19,26H,13,15H2,1-3H3,(H,32,35)
• InChIKey: CEFARIWHARMJGO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-4-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide (CID 156906398) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-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-4-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cscn2)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-4-carboxamide?

The InChIKey is CEFARIWHARMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-29(2,3)22-9-11-24(12-10-22)34(28(36)25-18-37-19-33-25)26(21-7-5-14-31-17-21)27(35)32-15-13-20-6-4-8-23(30)16-20/h4-12,14,16-19,26H,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-4-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-thiazole-4-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-4-carboxamide is sourced from PubChem (CID 156906398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).