N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide

C27H27N5O3 — CID 156906510

IUPACN-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1
InChIInChI=1S/C27H27N5O3/c1-27(2,3)21-6-8-22(9-7-21)32(26(34)23-17-35-18-31-23)24(20-5-4-12-29-16-20)25(33)30-15-19-10-13-28-14-11-19/h4-14,16-18,24H,15H2,1-3H3,(H,30,33)
InChIKeyWHTQXEQJBUPBAD-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.47
Rot. Bonds7

About N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906510) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906510
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1
InChIInChI=1S/C27H27N5O3/c1-27(2,3)21-6-8-22(9-7-21)32(26(34)23-17-35-18-31-23)24(20-5-4-12-29-16-20)25(33)30-15-19-10-13-28-14-11-19/h4-14,16-18,24H,15H2,1-3H3,(H,30,33)
InChIKeyWHTQXEQJBUPBAD-UHFFFAOYSA-N
XLogP4.47
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 156906510) is N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WHTQXEQJBUPBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-27(2,3)21-6-8-22(9-7-21)32(26(34)23-17-35-18-31-23)24(20-5-4-12-29-16-20)25(33)30-15-19-10-13-28-14-11-19/h4-14,16-18,24H,15H2,1-3H3,(H,30,33).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).