3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine

C14H18F3N3OS — CID 151795530

IUPAC3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2cc(OC(F)(F)F)ccc2N1CCN1CCCC1
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)21-10-3-4-11-12(9-10)22-13(18)20(11)8-7-19-5-1-2-6-19/h3-4,9,13H,1-2,5-8,18H2
InChIKeyRXNAXFNKCADGIP-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.84
Rot. Bonds4

About 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine

3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine (PubChem CID 151795530) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine
PubChem CID151795530
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2cc(OC(F)(F)F)ccc2N1CCN1CCCC1
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)21-10-3-4-11-12(9-10)22-13(18)20(11)8-7-19-5-1-2-6-19/h3-4,9,13H,1-2,5-8,18H2
InChIKeyRXNAXFNKCADGIP-UHFFFAOYSA-N
XLogP2.84
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine (CID 151795530) is 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine is NC1Sc2cc(OC(F)(F)F)ccc2N1CCN1CCCC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine?
The InChIKey is RXNAXFNKCADGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c15-14(16,17)21-10-3-4-11-12(9-10)22-13(18)20(11)8-7-19-5-1-2-6-19/h3-4,9,13H,1-2,5-8,18H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine?
3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine has a molecular weight of 333.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethyl)-6-(trifluoromethoxy)-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 151795530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).