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

C31H33FN4O5S — CID 156906390

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2coc(CS(C)(=O)=O)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C31H33FN4O5S/c1-31(2,3)23-10-12-25(13-11-23)36(30(38)26-19-41-27(35-26)20-42(4,39)40)28(22-8-6-15-33-18-22)29(37)34-16-14-21-7-5-9-24(32)17-21/h5-13,15,17-19,28H,14,16,20H2,1-4H3,(H,34,37)
InChIKeyUKBNJSPBXCYHOB-UHFFFAOYSA-N
MW592.69 g/mol
LogP4.80
Rot. Bonds10

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

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 156906390) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID156906390
Molecular FormulaC31H33FN4O5S
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2coc(CS(C)(=O)=O)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C31H33FN4O5S/c1-31(2,3)23-10-12-25(13-11-23)36(30(38)26-19-41-27(35-26)20-42(4,39)40)28(22-8-6-15-33-18-22)29(37)34-16-14-21-7-5-9-24(32)17-21/h5-13,15,17-19,28H,14,16,20H2,1-4H3,(H,34,37)
InChIKeyUKBNJSPBXCYHOB-UHFFFAOYSA-N
XLogP4.80
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 156906461
CID 156906461
CID 156906926
CID 156906926
CID 156906384
CID 156906384
CID 156906465
CID 156906465
CID 156906473
CID 156906473
CID 156906533
CID 156906533
CID 156906389
CID 156906389
CID 156906392
CID 156906392
CID 156906402
CID 156906402
CID 156906403
CID 156906403
CID 156906405
CID 156906405
CID 156906406
CID 156906406

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]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide (CID 156906390) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2coc(CS(C)(=O)=O)n2)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]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is UKBNJSPBXCYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-31(2,3)23-10-12-25(13-11-23)36(30(38)26-19-41-27(35-26)20-42(4,39)40)28(22-8-6-15-33-18-22)29(37)34-16-14-21-7-5-9-24(32)17-21/h5-13,15,17-19,28H,14,16,20H2,1-4H3,(H,34,37).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).