2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

C15H15F3N4S — CID 166305951

IUPAC2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCn1ncc(CNCCc2nsc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C15H15F3N4S/c1-22-14(15(16,17)18)10(9-20-22)8-19-7-6-12-11-4-2-3-5-13(11)23-21-12/h2-5,9,19H,6-8H2,1H3
InChIKeyVITQNRYYSLWWFG-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.38
Rot. Bonds5

About 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 166305951) has the molecular formula C15H15F3N4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID166305951
Molecular FormulaC15H15F3N4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCn1ncc(CNCCc2nsc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C15H15F3N4S/c1-22-14(15(16,17)18)10(9-20-22)8-19-7-6-12-11-4-2-3-5-13(11)23-21-12/h2-5,9,19H,6-8H2,1H3
InChIKeyVITQNRYYSLWWFG-UHFFFAOYSA-N
XLogP3.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (CID 166305951) is 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is Cn1ncc(CNCCc2nsc3ccccc23)c1C(F)(F)F.
What is the InChIKey of 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is VITQNRYYSLWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4S/c1-22-14(15(16,17)18)10(9-20-22)8-19-7-6-12-11-4-2-3-5-13(11)23-21-12/h2-5,9,19H,6-8H2,1H3.
What are the key properties of 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 340.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 166305951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).