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

C23H22F3N5O5S — CID 155856773

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

N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856773) has the molecular formula C23H22F3N5O5S and a molecular weight of 537.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155856773
• Molecular Formula: C23H22F3N5O5S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.13
• IUPAC Name: N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2ccc3c(-c4ncc(C(=O)NCc5ccco5)s4)noc3c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N5O3S.C2HF3O2/c1-25-6-8-26(9-7-25)14-4-5-16-17(11-14)29-24-19(16)21-23-13-18(30-21)20(27)22-12-15-3-2-10-28-15;3-2(4,5)1(6)7/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,27);(H,6,7)
• InChIKey: IPEGLAPTHTYDQT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 124.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155856773) is N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc3c(-c4ncc(C(=O)NCc5ccco5)s4)noc3c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is IPEGLAPTHTYDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S.C2HF3O2/c1-25-6-8-26(9-7-25)14-4-5-16-17(11-14)29-24-19(16)21-23-13-18(30-21)20(27)22-12-15-3-2-10-28-15;3-2(4,5)1(6)7/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,27);(H,6,7).

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

N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).