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

C23H28F3N5O4S — CID 155837660

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

N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837660) has the molecular formula C23H28F3N5O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155837660
• Molecular Formula: C23H28F3N5O4S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CC)C(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N5O2S.C2HF3O2/c1-4-8-25(5-2)21(27)18-14-22-20(29-18)19-16-7-6-15(13-17(16)28-23-19)26-11-9-24(3)10-12-26;3-2(4,5)1(6)7/h6-7,13-14H,4-5,8-12H2,1-3H3;(H,6,7)
• InChIKey: JEVQFTPMKBWXFX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155837660) is N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCCN(CC)C(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F.

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

The InChIKey is JEVQFTPMKBWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C2HF3O2/c1-4-8-25(5-2)21(27)18-14-22-20(29-18)19-16-7-6-15(13-17(16)28-23-19)26-11-9-24(3)10-12-26;3-2(4,5)1(6)7/h6-7,13-14H,4-5,8-12H2,1-3H3;(H,6,7).

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

N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-N-propyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).