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

C22H16N4O3S — CID 97446375

IUPACN-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C22H16N4O3S/c27-21(24-9-7-14-3-1-8-23-12-14)15-5-6-18-16(11-15)20(26-29-18)17-13-28-22(25-17)19-4-2-10-30-19/h1-6,8,10-13H,7,9H2,(H,24,27)
InChIKeyKNGVGJPXQKKVOA-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.58
Rot. Bonds6

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

N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446375) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446375
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C22H16N4O3S/c27-21(24-9-7-14-3-1-8-23-12-14)15-5-6-18-16(11-15)20(26-29-18)17-13-28-22(25-17)19-4-2-10-30-19/h1-6,8,10-13H,7,9H2,(H,24,27)
InChIKeyKNGVGJPXQKKVOA-UHFFFAOYSA-N
XLogP4.58
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97446375) is N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is O=C(NCCc1cccnc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.
What is the InChIKey of N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is KNGVGJPXQKKVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(24-9-7-14-3-1-8-23-12-14)15-5-6-18-16(11-15)20(26-29-18)17-13-28-22(25-17)19-4-2-10-30-19/h1-6,8,10-13H,7,9H2,(H,24,27).
What are the key properties of N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).