4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide

C15H23F3N6O2S2 — CID 111810884

IUPAC4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H23F3N6O2S2/c16-15(17,18)28(25,26)24-4-1-12(2-5-24)11-21-13(19)22-6-8-23(9-7-22)14-20-3-10-27-14/h3,10,12H,1-2,4-9,11H2,(H2,19,21)
InChIKeySKVAMWLJAQBVRG-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.14
Rot. Bonds4

About 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide

4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide (PubChem CID 111810884) has the molecular formula C15H23F3N6O2S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide
PubChem CID111810884
Molecular FormulaC15H23F3N6O2S2
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Name4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H23F3N6O2S2/c16-15(17,18)28(25,26)24-4-1-12(2-5-24)11-21-13(19)22-6-8-23(9-7-22)14-20-3-10-27-14/h3,10,12H,1-2,4-9,11H2,(H2,19,21)
InChIKeySKVAMWLJAQBVRG-UHFFFAOYSA-N
XLogP1.14
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide (CID 111810884) is 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide is N/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCN(c2nccs2)CC1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is SKVAMWLJAQBVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O2S2/c16-15(17,18)28(25,26)24-4-1-12(2-5-24)11-21-13(19)22-6-8-23(9-7-22)14-20-3-10-27-14/h3,10,12H,1-2,4-9,11H2,(H2,19,21).
What are the key properties of 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide?
4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 440.52 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111810884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).