2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole

C8H12ClN3S — CID 168893320

IUPAC2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole
SMILESClCc1nnc(N2CCCCC2)s1
InChIInChI=1S/C8H12ClN3S/c9-6-7-10-11-8(13-7)12-4-2-1-3-5-12/h1-6H2
InChIKeySKEVLILLRHBXKZ-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.27
Rot. Bonds2

About 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole

2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole (PubChem CID 168893320) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole
PubChem CID168893320
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC Name2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole
SMILESClCc1nnc(N2CCCCC2)s1
InChIInChI=1S/C8H12ClN3S/c9-6-7-10-11-8(13-7)12-4-2-1-3-5-12/h1-6H2
InChIKeySKEVLILLRHBXKZ-UHFFFAOYSA-N
XLogP2.27
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.27
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-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole (CID 168893320) is 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole is ClCc1nnc(N2CCCCC2)s1.
What is the InChIKey of 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole?
The InChIKey is SKEVLILLRHBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c9-6-7-10-11-8(13-7)12-4-2-1-3-5-12/h1-6H2.
What are the key properties of 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole?
2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole has a molecular weight of 217.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-piperidin-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 168893320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).