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

C13H19ClN2OS — CID 62124682

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cc2nc(CCl)cs2)C1C
InChIInChI=1S/C13H19ClN2OS/c1-9-4-3-5-16(10(9)2)13(17)6-12-15-11(7-14)8-18-12/h8-10H,3-7H2,1-2H3
InChIKeySLBNDUVUJXASAN-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.07
Rot. Bonds3

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone (PubChem CID 62124682) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
PubChem CID62124682
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cc2nc(CCl)cs2)C1C
InChIInChI=1S/C13H19ClN2OS/c1-9-4-3-5-16(10(9)2)13(17)6-12-15-11(7-14)8-18-12/h8-10H,3-7H2,1-2H3
InChIKeySLBNDUVUJXASAN-UHFFFAOYSA-N
XLogP3.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone
CID 114594475
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 62888189
4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 136558829
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63978263
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 43138039
4-(chloromethyl)-2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazole
CID 62122876
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
2-[2-(aminomethyl)phenyl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 81322765

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone (CID 62124682) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)Cc2nc(CCl)cs2)C1C.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
The InChIKey is SLBNDUVUJXASAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-9-4-3-5-16(10(9)2)13(17)6-12-15-11(7-14)8-18-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone has a molecular weight of 286.83 g/mol, XLogP of 3.07, 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-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 62124682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).