N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine

C14H10F3N3S — CID 71779000

IUPACN-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1cccc2sc(NCc3cccnc3)nc12
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)10-4-1-5-11-12(10)20-13(21-11)19-8-9-3-2-6-18-7-9/h1-7H,8H2,(H,19,20)
InChIKeyVWZYIEMMFLCCAR-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.32
Rot. Bonds3

About N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 71779000) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID71779000
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC NameN-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1cccc2sc(NCc3cccnc3)nc12
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)10-4-1-5-11-12(10)20-13(21-11)19-8-9-3-2-6-18-7-9/h1-7H,8H2,(H,19,20)
InChIKeyVWZYIEMMFLCCAR-UHFFFAOYSA-N
XLogP4.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380035
N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 29039345
1-pyridin-3-yl-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 18778355
4-methyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 54943459
2-methyl-6-N-(pyridin-3-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112873466
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 154766225
[2-(pyridin-3-ylmethylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 151619613
5-ethyl-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 104599802
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824
2-N-methyl-6-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717377
2-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzothiazole
CID 134103115

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 71779000) is N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1cccc2sc(NCc3cccnc3)nc12.
What is the InChIKey of N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is VWZYIEMMFLCCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-14(16,17)10-4-1-5-11-12(10)20-13(21-11)19-8-9-3-2-6-18-7-9/h1-7H,8H2,(H,19,20).
What are the key properties of N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 309.32 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71779000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).