[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate

C17H17F3N4O3S — CID 141031360

IUPAC[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NOC(=O)C(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C17H17F3N4O3S/c1-23-6-8-24(9-7-23)16-21-13(10-28-16)11-2-4-12(5-3-11)14(25)22-27-15(26)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,22,25)
InChIKeyJAGVIDKCQFZMAW-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.31
Rot. Bonds3

About [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate

[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 141031360) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID141031360
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NOC(=O)C(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C17H17F3N4O3S/c1-23-6-8-24(9-7-23)16-21-13(10-28-16)11-2-4-12(5-3-11)14(25)22-27-15(26)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,22,25)
InChIKeyJAGVIDKCQFZMAW-UHFFFAOYSA-N
XLogP2.31
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate (CID 141031360) is [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate is CN1CCN(c2nc(-c3ccc(C(=O)NOC(=O)C(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is JAGVIDKCQFZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-23-6-8-24(9-7-23)16-21-13(10-28-16)11-2-4-12(5-3-11)14(25)22-27-15(26)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,22,25).
What are the key properties of [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 414.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141031360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).