N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C25H32F3N5O4S — CID 155837049

About N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837049) has the molecular formula C25H32F3N5O4S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155837049
• Molecular Formula: C25H32F3N5O4S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(N4CCC(C)CC4)ccc23)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H31N5O2S.C2HF3O2/c1-5-27(13-12-26(3)4)23(29)20-15-24-22(31-20)21-18-7-6-17(14-19(18)30-25-21)28-10-8-16(2)9-11-28;3-2(4,5)1(6)7/h6-7,14-16H,5,8-13H2,1-4H3;(H,6,7)
• InChIKey: WSSPQIYEHKFOMH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155837049) is N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(N4CCC(C)CC4)ccc23)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WSSPQIYEHKFOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S.C2HF3O2/c1-5-27(13-12-26(3)4)23(29)20-15-24-22(31-20)21-18-7-6-17(14-19(18)30-25-21)28-10-8-16(2)9-11-28;3-2(4,5)1(6)7/h6-7,14-16H,5,8-13H2,1-4H3;(H,6,7).

What are the key properties of N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).