N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C13H13F3N2O2S — CID 61024765

IUPACN-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NCC3COCCO3)nc2c1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-11-10(5-8)18-12(21-11)17-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyAOWQEIMNCHYEIE-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.14
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 61024765) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID61024765
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NCC3COCCO3)nc2c1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-11-10(5-8)18-12(21-11)17-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyAOWQEIMNCHYEIE-UHFFFAOYSA-N
XLogP3.14
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 54908438
5-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 54908439
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448322
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64596986
N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 140893601
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770987
2-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-1-ol
CID 133367327

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 61024765) is N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1ccc2sc(NCC3COCCO3)nc2c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is AOWQEIMNCHYEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-11-10(5-8)18-12(21-11)17-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7H2,(H,17,18).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 318.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 61024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).