(3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile

C12H10BrFN4S — CID 125490018

IUPAC(3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(c2nc3c(F)cnc(Br)c3s2)C1
InChIInChI=1S/C12H10BrFN4S/c13-11-10-9(8(14)5-16-11)17-12(19-10)18-3-1-2-7(4-15)6-18/h5,7H,1-3,6H2/t7-/m1/s1
InChIKeyGZTCFRCZVGILRG-SSDOTTSWSA-N
MW341.21 g/mol
LogP3.33
Rot. Bonds1

About (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile

(3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile (PubChem CID 125490018) has the molecular formula C12H10BrFN4S and a molecular weight of 341.21 g/mol. Its IUPAC name is (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile
PubChem CID125490018
Molecular FormulaC12H10BrFN4S
Molecular Weight341.21 g/mol
Exact Mass339.98
IUPAC Name(3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(c2nc3c(F)cnc(Br)c3s2)C1
InChIInChI=1S/C12H10BrFN4S/c13-11-10-9(8(14)5-16-11)17-12(19-10)18-3-1-2-7(4-15)6-18/h5,7H,1-3,6H2/t7-/m1/s1
InChIKeyGZTCFRCZVGILRG-SSDOTTSWSA-N
XLogP3.33
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile (CID 125490018) is (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile is N#C[C@H]1CCCN(c2nc3c(F)cnc(Br)c3s2)C1.
What is the InChIKey of (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile?
The InChIKey is GZTCFRCZVGILRG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H10BrFN4S/c13-11-10-9(8(14)5-16-11)17-12(19-10)18-3-1-2-7(4-15)6-18/h5,7H,1-3,6H2/t7-/m1/s1.
What are the key properties of (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile?
(3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile has a molecular weight of 341.21 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carbonitrile is sourced from PubChem (CID 125490018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).