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

C₂₃H₂₈F₃N₅O₄S — CID 155857220

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

N-(3-methylbutyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857220) has the molecular formula C₂₃H₂₈F₃N₅O₄S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-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-(3-methylbutyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155857220
• Molecular Formula: C₂₃H₂₈F₃N₅O₄S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-(3-methylbutyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CCNC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N5O2S.C2HF3O2/c1-14(2)6-7-22-20(27)18-13-23-21(29-18)19-16-5-4-15(12-17(16)28-24-19)26-10-8-25(3)9-11-26;3-2(4,5)1(6)7/h4-5,12-14H,6-11H2,1-3H3,(H,22,27);(H,6,7)
• InChIKey: SFFLRFJZEAOPMD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• 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	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-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-(3-methylbutyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155857220) is N-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCNC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1.O=C(O)C(F)(F)F.

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

The InChIKey is SFFLRFJZEAOPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C2HF3O2/c1-14(2)6-7-22-20(27)18-13-23-21(29-18)19-16-5-4-15(12-17(16)28-24-19)26-10-8-25(3)9-11-26;3-2(4,5)1(6)7/h4-5,12-14H,6-11H2,1-3H3,(H,22,27);(H,6,7).

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

N-(3-methylbutyl)-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 527.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-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 155857220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155857220 — identifiers, structure, computed properties (public domain)

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