4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C20H13BrF3N5OS — CID 69443951

IUPAC4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccccc3OC3=CC4=CNSN4C=C3)[nH]c2c1
InChIInChI=1S/C20H13BrF3N5OS/c21-14-7-11(20(22,23)24)8-16-18(14)28-19(27-16)26-15-3-1-2-4-17(15)30-13-5-6-29-12(9-13)10-25-31-29/h1-10,25H,(H2,26,27,28)
InChIKeyGLDHGIZVVXMQPP-UHFFFAOYSA-N
MW508.32 g/mol
LogP6.19
Rot. Bonds4

About 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 69443951) has the molecular formula C20H13BrF3N5OS and a molecular weight of 508.32 g/mol. Its IUPAC name is 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID69443951
Molecular FormulaC20H13BrF3N5OS
Molecular Weight508.32 g/mol
Exact Mass507.00
IUPAC Name4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccccc3OC3=CC4=CNSN4C=C3)[nH]c2c1
InChIInChI=1S/C20H13BrF3N5OS/c21-14-7-11(20(22,23)24)8-16-18(14)28-19(27-16)26-15-3-1-2-4-17(15)30-13-5-6-29-12(9-13)10-25-31-29/h1-10,25H,(H2,26,27,28)
InChIKeyGLDHGIZVVXMQPP-UHFFFAOYSA-N
XLogP6.19
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 69443951) is 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Br)c2nc(Nc3ccccc3OC3=CC4=CNSN4C=C3)[nH]c2c1.
What is the InChIKey of 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is GLDHGIZVVXMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3N5OS/c21-14-7-11(20(22,23)24)8-16-18(14)28-19(27-16)26-15-3-1-2-4-17(15)30-13-5-6-29-12(9-13)10-25-31-29/h1-10,25H,(H2,26,27,28).
What are the key properties of 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 508.32 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 69443951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).