N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide

C21H14N4O3S — CID 97446376

IUPACN-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C21H14N4O3S/c26-20(23-11-14-4-1-2-8-22-14)13-6-7-17-15(10-13)19(25-28-17)16-12-27-21(24-16)18-5-3-9-29-18/h1-10,12H,11H2,(H,23,26)
InChIKeyGAWIYAWFEINCRY-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.54
Rot. Bonds5

About N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide

N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446376) has the molecular formula C21H14N4O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446376
Molecular FormulaC21H14N4O3S
Molecular Weight402.44 g/mol
Exact Mass402.08
IUPAC NameN-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C21H14N4O3S/c26-20(23-11-14-4-1-2-8-22-14)13-6-7-17-15(10-13)19(25-28-17)16-12-27-21(24-16)18-5-3-9-29-18/h1-10,12H,11H2,(H,23,26)
InChIKeyGAWIYAWFEINCRY-UHFFFAOYSA-N
XLogP4.54
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97446376) is N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is O=C(NCc1ccccn1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is GAWIYAWFEINCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S/c26-20(23-11-14-4-1-2-8-22-14)13-6-7-17-15(10-13)19(25-28-17)16-12-27-21(24-16)18-5-3-9-29-18/h1-10,12H,11H2,(H,23,26).
What are the key properties of N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).