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

C17H15BrF2N4S — CID 70974872

IUPAC5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CNc1nnc(-c2cc(Br)ccc2F)s1)c1ncccc1F
InChIInChI=1S/C17H15BrF2N4S/c1-17(2,14-13(20)4-3-7-21-14)9-22-16-24-23-15(25-16)11-8-10(18)5-6-12(11)19/h3-8H,9H2,1-2H3,(H,22,24)
InChIKeyRNAYQFDBGZTVDX-UHFFFAOYSA-N
MW425.30 g/mol
LogP5.03
Rot. Bonds5

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

5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine (PubChem CID 70974872) has the molecular formula C17H15BrF2N4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine
PubChem CID70974872
Molecular FormulaC17H15BrF2N4S
Molecular Weight425.30 g/mol
Exact Mass424.02
IUPAC Name5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CNc1nnc(-c2cc(Br)ccc2F)s1)c1ncccc1F
InChIInChI=1S/C17H15BrF2N4S/c1-17(2,14-13(20)4-3-7-21-14)9-22-16-24-23-15(25-16)11-8-10(18)5-6-12(11)19/h3-8H,9H2,1-2H3,(H,22,24)
InChIKeyRNAYQFDBGZTVDX-UHFFFAOYSA-N
XLogP5.03
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 55.03
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)-2-methylpropyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine (CID 70974872) is 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine is CC(C)(CNc1nnc(-c2cc(Br)ccc2F)s1)c1ncccc1F.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RNAYQFDBGZTVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N4S/c1-17(2,14-13(20)4-3-7-21-14)9-22-16-24-23-15(25-16)11-8-10(18)5-6-12(11)19/h3-8H,9H2,1-2H3,(H,22,24).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine?
5-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)-2-methylpropyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 425.30 g/mol, XLogP of 5.03, 5 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)-2-methylpropyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 70974872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).