2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H15F3N4S — CID 133415320

IUPAC2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H15F3N4S/c17-16(18,19)13-6-5-10(9-20)15(23-13)21-8-7-14-22-11-3-1-2-4-12(11)24-14/h5-6H,1-4,7-8H2,(H,21,23)
InChIKeyXZERWAMCMWJSIZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133415320) has the molecular formula C16H15F3N4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133415320
Molecular FormulaC16H15F3N4S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H15F3N4S/c17-16(18,19)13-6-5-10(9-20)15(23-13)21-8-7-14-22-11-3-1-2-4-12(11)24-14/h5-6H,1-4,7-8H2,(H,21,23)
InChIKeyXZERWAMCMWJSIZ-UHFFFAOYSA-N
XLogP3.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133415320) is 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NCCc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XZERWAMCMWJSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4S/c17-16(18,19)13-6-5-10(9-20)15(23-13)21-8-7-14-22-11-3-1-2-4-12(11)24-14/h5-6H,1-4,7-8H2,(H,21,23).
What are the key properties of 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133415320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).