[4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid

C24H23F3N4O5S — CID 155843595

About [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid

[4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843595) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155843595
• Molecular Formula: C24H23F3N4O5S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.13
• IUPAC Name: [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C1CCN(C(=O)c2ccc3onc(-c4coc(-c5cccs5)n4)c3c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22N4O3S.C2HF3O2/c1-25(2)15-7-9-26(10-8-15)22(27)14-5-6-18-16(12-14)20(24-29-18)17-13-28-21(23-17)19-4-3-11-30-19;3-2(4,5)1(6)7/h3-6,11-13,15H,7-10H2,1-2H3;(H,6,7)
• InChIKey: KBVGRHSLLVUCLK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 112.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155843595) is [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid is CN(C)C1CCN(C(=O)c2ccc3onc(-c4coc(-c5cccs5)n4)c3c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is KBVGRHSLLVUCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S.C2HF3O2/c1-25(2)15-7-9-26(10-8-15)22(27)14-5-6-18-16(12-14)20(24-29-18)17-13-28-21(23-17)19-4-3-11-30-19;3-2(4,5)1(6)7/h3-6,11-13,15H,7-10H2,1-2H3;(H,6,7).

What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid?

[4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 536.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)piperidin-1-yl]-[3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).