[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

C18H16F6N3O4S2+ — CID 87353087

About [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87353087) has the molecular formula C18H16F6N3O4S2+ and a molecular weight of 516.47 g/mol. Its IUPAC name is [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87353087
• Molecular Formula: C18H16F6N3O4S2+
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.05
• IUPAC Name: [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1nc(C[N+]2(OC(=O)C(F)(F)F)CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cs1
• InChI: InChI=1S/C18H16F6N3O4S2/c1-10-25-11(9-32-10)8-27(31-16(30)18(22,23)24)6-4-26(5-7-27)15(29)13-3-2-12(33-13)14(28)17(19,20)21/h2-3,9H,4-8H2,1H3/q+1
• InChIKey: NEZATLMWFCGSNG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 76.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87353087) is [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is Cc1nc(C[N+]2(OC(=O)C(F)(F)F)CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cs1.

What is the InChIKey of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is NEZATLMWFCGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N3O4S2/c1-10-25-11(9-32-10)8-27(31-16(30)18(22,23)24)6-4-26(5-7-27)15(29)13-3-2-12(33-13)14(28)17(19,20)21/h2-3,9H,4-8H2,1H3/q+1.

What are the key properties of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 516.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87353087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).