2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C16H18F3IN6OS — CID 111028395

IUPAC2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESI.N/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H17F3N6OS.HI/c17-10-1-2-11(14(19)13(10)18)23-12(26)9-22-15(20)24-4-6-25(7-5-24)16-21-3-8-27-16;/h1-3,8H,4-7,9H2,(H2,20,22)(H,23,26);1H
InChIKeyKELYYABEVDTZSC-UHFFFAOYSA-N
MW526.33 g/mol
LogP2.25
Rot. Bonds4

About 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111028395) has the molecular formula C16H18F3IN6OS and a molecular weight of 526.33 g/mol. Its IUPAC name is 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111028395
Molecular FormulaC16H18F3IN6OS
Molecular Weight526.33 g/mol
Exact Mass526.03
IUPAC Name2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESI.N/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H17F3N6OS.HI/c17-10-1-2-11(14(19)13(10)18)23-12(26)9-22-15(20)24-4-6-25(7-5-24)16-21-3-8-27-16;/h1-3,8H,4-7,9H2,(H2,20,22)(H,23,26);1H
InChIKeyKELYYABEVDTZSC-UHFFFAOYSA-N
XLogP2.25
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111028395) is 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is I.N/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is KELYYABEVDTZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6OS.HI/c17-10-1-2-11(14(19)13(10)18)23-12(26)9-22-15(20)24-4-6-25(7-5-24)16-21-3-8-27-16;/h1-3,8H,4-7,9H2,(H2,20,22)(H,23,26);1H.
What are the key properties of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 526.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111028395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).