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

C22H15N3O3S — CID 97443266

IUPAC3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C22H15N3O3S/c26-21(23-12-16-7-4-10-29-16)15-8-9-19-17(11-15)20(25-28-19)18-13-27-22(24-18)14-5-2-1-3-6-14/h1-11,13H,12H2,(H,23,26)
InChIKeyANJCQHWJPNADDL-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.14
Rot. Bonds5

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

3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97443266) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97443266
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C22H15N3O3S/c26-21(23-12-16-7-4-10-29-16)15-8-9-19-17(11-15)20(25-28-19)18-13-27-22(24-18)14-5-2-1-3-6-14/h1-11,13H,12H2,(H,23,26)
InChIKeyANJCQHWJPNADDL-UHFFFAOYSA-N
XLogP5.14
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide (CID 97443266) is 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2onc(-c3coc(-c4ccccc4)n3)c2c1.
What is the InChIKey of 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is ANJCQHWJPNADDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-21(23-12-16-7-4-10-29-16)15-8-9-19-17(11-15)20(25-28-19)18-13-27-22(24-18)14-5-2-1-3-6-14/h1-11,13H,12H2,(H,23,26).
What are the key properties of 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3-oxazol-4-yl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97443266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).