[3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone

C9H12ClN3OS — CID 65215384

IUPAC[3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESO=C(c1cnns1)N1CCCC(CCl)C1
InChIInChI=1S/C9H12ClN3OS/c10-4-7-2-1-3-13(6-7)9(14)8-5-11-12-15-8/h5,7H,1-4,6H2
InChIKeyLKSAFIMZXKGSFK-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.63
Rot. Bonds2

About [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone

[3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone (PubChem CID 65215384) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
PubChem CID65215384
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESO=C(c1cnns1)N1CCCC(CCl)C1
InChIInChI=1S/C9H12ClN3OS/c10-4-7-2-1-3-13(6-7)9(14)8-5-11-12-15-8/h5,7H,1-4,6H2
InChIKeyLKSAFIMZXKGSFK-UHFFFAOYSA-N
XLogP1.63
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.63
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 [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone (CID 65215384) is [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone is O=C(c1cnns1)N1CCCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
The InChIKey is LKSAFIMZXKGSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-4-7-2-1-3-13(6-7)9(14)8-5-11-12-15-8/h5,7H,1-4,6H2.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone?
[3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone has a molecular weight of 245.73 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone is sourced from PubChem (CID 65215384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).