5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine

C16H13BrF2N4S — CID 70975247

IUPAC5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(Nc1nnc(-c2cc(Br)ccc2F)s1)c1ncccc1F
InChIInChI=1S/C16H13BrF2N4S/c1-16(2,13-12(19)4-3-7-20-13)21-15-23-22-14(24-15)10-8-9(17)5-6-11(10)18/h3-8H,1-2H3,(H,21,23)
InChIKeyJBWXAVZVFWRISI-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.99
Rot. Bonds4

About 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine

5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 70975247) has the molecular formula C16H13BrF2N4S and a molecular weight of 411.28 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine
PubChem CID70975247
Molecular FormulaC16H13BrF2N4S
Molecular Weight411.28 g/mol
Exact Mass410.00
IUPAC Name5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(Nc1nnc(-c2cc(Br)ccc2F)s1)c1ncccc1F
InChIInChI=1S/C16H13BrF2N4S/c1-16(2,13-12(19)4-3-7-20-13)21-15-23-22-14(24-15)10-8-9(17)5-6-11(10)18/h3-8H,1-2H3,(H,21,23)
InChIKeyJBWXAVZVFWRISI-UHFFFAOYSA-N
XLogP4.99
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine (CID 70975247) is 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine is CC(C)(Nc1nnc(-c2cc(Br)ccc2F)s1)c1ncccc1F.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JBWXAVZVFWRISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4S/c1-16(2,13-12(19)4-3-7-20-13)21-15-23-22-14(24-15)10-8-9(17)5-6-11(10)18/h3-8H,1-2H3,(H,21,23).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 411.28 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 70975247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).