N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide

C27H22FN5O4 — CID 156906598

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide
SMILESCc1nc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1
InChIInChI=1S/C27H22FN5O4/c1-17-32-22-8-7-21(13-24(22)37-17)33(27(35)23-15-36-16-31-23)25(19-5-3-10-29-14-19)26(34)30-11-9-18-4-2-6-20(28)12-18/h2-8,10,12-16,25H,9,11H2,1H3,(H,30,34)
InChIKeyLNJCLRJOFOYLQQ-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.41
Rot. Bonds8

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide (PubChem CID 156906598) has the molecular formula C27H22FN5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide
PubChem CID156906598
Molecular FormulaC27H22FN5O4
Molecular Weight499.50 g/mol
Exact Mass499.17
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide
SMILESCc1nc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1
InChIInChI=1S/C27H22FN5O4/c1-17-32-22-8-7-21(13-24(22)37-17)33(27(35)23-15-36-16-31-23)25(19-5-3-10-29-14-19)26(34)30-11-9-18-4-2-6-20(28)12-18/h2-8,10,12-16,25H,9,11H2,1H3,(H,30,34)
InChIKeyLNJCLRJOFOYLQQ-UHFFFAOYSA-N
XLogP4.41
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide (CID 156906598) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide is Cc1nc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is LNJCLRJOFOYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4/c1-17-32-22-8-7-21(13-24(22)37-17)33(27(35)23-15-36-16-31-23)25(19-5-3-10-29-14-19)26(34)30-11-9-18-4-2-6-20(28)12-18/h2-8,10,12-16,25H,9,11H2,1H3,(H,30,34).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methyl-1,3-benzoxazol-6-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).