4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide

C17H28F3IN6S — CID 111822563

IUPAC4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H27F3N6S.HI/c18-17(19,20)13-24-6-2-14(3-7-24)1-4-22-15(21)25-8-10-26(11-9-25)16-23-5-12-27-16;/h5,12,14H,1-4,6-11,13H2,(H2,21,22);1H
InChIKeyZDFXGAHJVSQONX-UHFFFAOYSA-N
MW532.42 g/mol
LogP2.86
Rot. Bonds5

About 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide

4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111822563) has the molecular formula C17H28F3IN6S and a molecular weight of 532.42 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111822563
Molecular FormulaC17H28F3IN6S
Molecular Weight532.42 g/mol
Exact Mass532.11
IUPAC Name4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H27F3N6S.HI/c18-17(19,20)13-24-6-2-14(3-7-24)1-4-22-15(21)25-8-10-26(11-9-25)16-23-5-12-27-16;/h5,12,14H,1-4,6-11,13H2,(H2,21,22);1H
InChIKeyZDFXGAHJVSQONX-UHFFFAOYSA-N
XLogP2.86
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111822563) is 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)N1CCN(c2nccs2)CC1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZDFXGAHJVSQONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N6S.HI/c18-17(19,20)13-24-6-2-14(3-7-24)1-4-22-15(21)25-8-10-26(11-9-25)16-23-5-12-27-16;/h5,12,14H,1-4,6-11,13H2,(H2,21,22);1H.
What are the key properties of 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111822563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).