3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide

C24H17FN4O3 — CID 97446331

IUPAC3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C24H17FN4O3/c25-18-6-3-16(4-7-18)24-28-20(14-31-24)22-19-12-17(5-8-21(19)32-29-22)23(30)27-11-9-15-2-1-10-26-13-15/h1-8,10,12-14H,9,11H2,(H,27,30)
InChIKeyRBUYOBUXYHCABT-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.66
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide

3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446331) has the molecular formula C24H17FN4O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446331
Molecular FormulaC24H17FN4O3
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C24H17FN4O3/c25-18-6-3-16(4-7-18)24-28-20(14-31-24)22-19-12-17(5-8-21(19)32-29-22)23(30)27-11-9-15-2-1-10-26-13-15/h1-8,10,12-14H,9,11H2,(H,27,30)
InChIKeyRBUYOBUXYHCABT-UHFFFAOYSA-N
XLogP4.66
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-[4-(1,3-Benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196373
3-[1-[3-[4-(1,3-Benzoxazol-2-yl)-2-methylphenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196377
3-[1-[3-[4-(1,3-Benzoxazol-2-yl)-3-fluorophenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196379
3-[1-[4-[4-(1,3-Benzoxazol-2-yl)phenoxy]butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 122196382
4-(2-Amino-3-((4-fluorophenyl) amino)furo[2,3-c]pyridin-7-yl)-N-methyl-picolinamide
CID 117698488
US10183940, Example 35
CID 121339154
5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-methoxy-3-pyridinyl)-N-methylfuro[2,3-c]pyridine-2-carboxamide
CID 134807103
US9822124, Example 28
CID 118644283
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 45166028
5-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-2-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 49791144
N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97407378
N-(2-methoxyethyl)-N-methyl-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97446393

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide (CID 97446331) is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide is O=C(NCCc1cccnc1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is RBUYOBUXYHCABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3/c25-18-6-3-16(4-7-18)24-28-20(14-31-24)22-19-12-17(5-8-21(19)32-29-22)23(30)27-11-9-15-2-1-10-26-13-15/h1-8,10,12-14H,9,11H2,(H,27,30).
What are the key properties of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide?
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).