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

C26H27F3N4O5S — CID 155855741

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

N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155855741) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methoxyphenyl)-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-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155855741
• Molecular Formula: C26H27F3N4O5S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.17
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(OC)cc4)ccc23)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N4O3S.C2HF3O2/c1-5-28(13-12-27(2)3)24(29)21-15-25-23(32-21)22-19-11-8-17(14-20(19)31-26-22)16-6-9-18(30-4)10-7-16;3-2(4,5)1(6)7/h6-11,14-15H,5,12-13H2,1-4H3;(H,6,7)
• InChIKey: PVDNKVRJMXDIIR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.28
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-methoxyphenyl)-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-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155855741) is N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(OC)cc4)ccc23)s1.O=C(O)C(F)(F)F.

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

The InChIKey is PVDNKVRJMXDIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S.C2HF3O2/c1-5-28(13-12-27(2)3)24(29)21-15-25-23(32-21)22-19-11-8-17(14-20(19)31-26-22)16-6-9-18(30-4)10-7-16;3-2(4,5)1(6)7/h6-11,14-15H,5,12-13H2,1-4H3;(H,6,7).

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

N-[2-(dimethylamino)ethyl]-N-ethyl-2-[6-(4-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.59 g/mol, XLogP of 5.28, 8 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-methoxyphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).