1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile

C9H10BrN3S — CID 86681442

IUPAC1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile
SMILESN#CC1CCN(c2nc(Br)cs2)CC1
InChIInChI=1S/C9H10BrN3S/c10-8-6-14-9(12-8)13-3-1-7(5-11)2-4-13/h6-7H,1-4H2
InChIKeyYVCGQYVKNFRADA-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.65
Rot. Bonds1

About 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile

1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile (PubChem CID 86681442) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile
PubChem CID86681442
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile
SMILESN#CC1CCN(c2nc(Br)cs2)CC1
InChIInChI=1S/C9H10BrN3S/c10-8-6-14-9(12-8)13-3-1-7(5-11)2-4-13/h6-7H,1-4H2
InChIKeyYVCGQYVKNFRADA-UHFFFAOYSA-N
XLogP2.65
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile (CID 86681442) is 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile is N#CC1CCN(c2nc(Br)cs2)CC1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile?
The InChIKey is YVCGQYVKNFRADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3S/c10-8-6-14-9(12-8)13-3-1-7(5-11)2-4-13/h6-7H,1-4H2.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile?
1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile has a molecular weight of 272.17 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 86681442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).