N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine

C21H16F3N3O2S — CID 90752283

IUPACN-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine
SMILESFC(F)(F)Oc1cccc(-c2nc3c(COCNc4ccccn4)cccc3s2)c1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)29-16-7-3-5-14(11-16)20-27-19-15(6-4-8-17(19)30-20)12-28-13-26-18-9-1-2-10-25-18/h1-11H,12-13H2,(H,25,26)
InChIKeyHEPMKSNLBRSWST-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.84
Rot. Bonds7

About N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine

N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine (PubChem CID 90752283) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine
PubChem CID90752283
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC NameN-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine
SMILESFC(F)(F)Oc1cccc(-c2nc3c(COCNc4ccccn4)cccc3s2)c1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)29-16-7-3-5-14(11-16)20-27-19-15(6-4-8-17(19)30-20)12-28-13-26-18-9-1-2-10-25-18/h1-11H,12-13H2,(H,25,26)
InChIKeyHEPMKSNLBRSWST-UHFFFAOYSA-N
XLogP5.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 107105066
N-pyridin-2-yl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide
CID 58154775
(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
CID 15676484
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
2-methyl-N-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propanamide
CID 71415618
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723
N-pyridin-2-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 122499786
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419
N-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methyl]ethanamine
CID 62918232
4-oxo-N-pyridin-2-yl-2-[3-(trifluoromethoxy)phenyl]chromene-8-carboxamide
CID 58477365

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine?
The IUPAC name of N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine (CID 90752283) is N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine.
What is the SMILES notation for N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine?
The canonical SMILES for N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine is FC(F)(F)Oc1cccc(-c2nc3c(COCNc4ccccn4)cccc3s2)c1.
What is the InChIKey of N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine?
The InChIKey is HEPMKSNLBRSWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c22-21(23,24)29-16-7-3-5-14(11-16)20-27-19-15(6-4-8-17(19)30-20)12-28-13-26-18-9-1-2-10-25-18/h1-11H,12-13H2,(H,25,26).
What are the key properties of N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine?
N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine has a molecular weight of 431.44 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(trifluoromethoxy)phenyl]-1,3-benzothiazol-4-yl]methoxymethyl]pyridin-2-amine is sourced from PubChem (CID 90752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).