2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone

C14H21ClN2OS — CID 114594475

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)C(C)N(C(=O)Cc2nc(CCl)cs2)C1
InChIInChI=1S/C14H21ClN2OS/c1-9-4-10(2)11(3)17(7-9)14(18)5-13-16-12(6-15)8-19-13/h8-11H,4-7H2,1-3H3
InChIKeyFKOTWPZOYCILOC-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.32
Rot. Bonds3

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone (PubChem CID 114594475) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone
PubChem CID114594475
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)C(C)N(C(=O)Cc2nc(CCl)cs2)C1
InChIInChI=1S/C14H21ClN2OS/c1-9-4-10(2)11(3)17(7-9)14(18)5-13-16-12(6-15)8-19-13/h8-11H,4-7H2,1-3H3
InChIKeyFKOTWPZOYCILOC-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone (CID 114594475) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone is CC1CC(C)C(C)N(C(=O)Cc2nc(CCl)cs2)C1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone?
The InChIKey is FKOTWPZOYCILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-9-4-10(2)11(3)17(7-9)14(18)5-13-16-12(6-15)8-19-13/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone has a molecular weight of 300.86 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 114594475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).