4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole

C12H19ClN2OS — CID 54989651

IUPAC4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole
SMILESCCCOC1CCCN(c2nc(CCl)cs2)C1
InChIInChI=1S/C12H19ClN2OS/c1-2-6-16-11-4-3-5-15(8-11)12-14-10(7-13)9-17-12/h9,11H,2-8H2,1H3
InChIKeyVHCDJWURTMYGSJ-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.28
Rot. Bonds5

About 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole

4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole (PubChem CID 54989651) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole
PubChem CID54989651
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC Name4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole
SMILESCCCOC1CCCN(c2nc(CCl)cs2)C1
InChIInChI=1S/C12H19ClN2OS/c1-2-6-16-11-4-3-5-15(8-11)12-14-10(7-13)9-17-12/h9,11H,2-8H2,1H3
InChIKeyVHCDJWURTMYGSJ-UHFFFAOYSA-N
XLogP3.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.28
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 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole (CID 54989651) is 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole is CCCOC1CCCN(c2nc(CCl)cs2)C1.
What is the InChIKey of 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole?
The InChIKey is VHCDJWURTMYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-2-6-16-11-4-3-5-15(8-11)12-14-10(7-13)9-17-12/h9,11H,2-8H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole?
4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole has a molecular weight of 274.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-propoxypiperidin-1-yl)-1,3-thiazole is sourced from PubChem (CID 54989651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).