4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide

C13H20F3N5OS — CID 111057746

IUPAC4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCCOCC(F)(F)F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H20F3N5OS/c14-13(15,16)10-22-8-1-2-18-11(17)20-4-6-21(7-5-20)12-19-3-9-23-12/h3,9H,1-2,4-8,10H2,(H2,17,18)
InChIKeyYHMASSSNDGWJBQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.55
Rot. Bonds6

About 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide

4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide (PubChem CID 111057746) has the molecular formula C13H20F3N5OS and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
PubChem CID111057746
Molecular FormulaC13H20F3N5OS
Molecular Weight351.40 g/mol
Exact Mass351.13
IUPAC Name4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCCOCC(F)(F)F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H20F3N5OS/c14-13(15,16)10-22-8-1-2-18-11(17)20-4-6-21(7-5-20)12-19-3-9-23-12/h3,9H,1-2,4-8,10H2,(H2,17,18)
InChIKeyYHMASSSNDGWJBQ-UHFFFAOYSA-N
XLogP1.55
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide (CID 111057746) is 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide is N/C(=N\CCCOCC(F)(F)F)N1CCN(c2nccs2)CC1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The InChIKey is YHMASSSNDGWJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5OS/c14-13(15,16)10-22-8-1-2-18-11(17)20-4-6-21(7-5-20)12-19-3-9-23-12/h3,9H,1-2,4-8,10H2,(H2,17,18).
What are the key properties of 4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
4-(1,3-thiazol-2-yl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide has a molecular weight of 351.40 g/mol, XLogP of 1.55, 6 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'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111057746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).