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

C24H17F3N4O5S — CID 155856556

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

N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856556) has the molecular formula C24H17F3N4O5S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155856556
• Molecular Formula: C24H17F3N4O5S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.09
• IUPAC Name: N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCc1ccncc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H16N4O3S.C2HF3O2/c27-21(24-10-7-14-5-8-23-9-6-14)15-3-4-18-16(12-15)20(26-29-18)17-13-28-22(25-17)19-2-1-11-30-19;3-2(4,5)1(6)7/h1-6,8-9,11-13H,7,10H2,(H,24,27);(H,6,7)
• InChIKey: HPSCWBXULCDSHV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 131.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155856556) is N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCc1ccncc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HPSCWBXULCDSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S.C2HF3O2/c27-21(24-10-7-14-5-8-23-9-6-14)15-3-4-18-16(12-15)20(26-29-18)17-13-28-22(25-17)19-2-1-11-30-19;3-2(4,5)1(6)7/h1-6,8-9,11-13H,7,10H2,(H,24,27);(H,6,7).

What are the key properties of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).