[2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone

C9H12BrN3OS — CID 80658866

IUPAC[2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESO=C(c1cnns1)N1CCCCC1CBr
InChIInChI=1S/C9H12BrN3OS/c10-5-7-3-1-2-4-13(7)9(14)8-6-11-12-15-8/h6-7H,1-5H2
InChIKeyGRVLUEIXAGNSLI-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.93
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone

[2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone (PubChem CID 80658866) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
PubChem CID80658866
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESO=C(c1cnns1)N1CCCCC1CBr
InChIInChI=1S/C9H12BrN3OS/c10-5-7-3-1-2-4-13(7)9(14)8-6-11-12-15-8/h6-7H,1-5H2
InChIKeyGRVLUEIXAGNSLI-UHFFFAOYSA-N
XLogP1.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone (CID 80658866) is [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone is O=C(c1cnns1)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
The InChIKey is GRVLUEIXAGNSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c10-5-7-3-1-2-4-13(7)9(14)8-6-11-12-15-8/h6-7H,1-5H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone has a molecular weight of 290.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone is sourced from PubChem (CID 80658866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).