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

C13H19ClN2O2S — CID 63978263

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
SMILESCOCC1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-18-8-10-2-4-16(5-3-10)13(17)6-12-15-11(7-14)9-19-12/h9-10H,2-8H2,1H3
InChIKeyNHRWMUNDNNRKJF-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.31
Rot. Bonds5

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone (PubChem CID 63978263) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
PubChem CID63978263
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
SMILESCOCC1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-18-8-10-2-4-16(5-3-10)13(17)6-12-15-11(7-14)9-19-12/h9-10H,2-8H2,1H3
InChIKeyNHRWMUNDNNRKJF-UHFFFAOYSA-N
XLogP2.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114799150
4-(chloromethyl)-2-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-1,3-thiazole
CID 63973702
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62888535
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62124682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 62888189
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107224022
methyl 1-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 82547502
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63275198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone (CID 63978263) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone is COCC1CCN(C(=O)Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?
The InChIKey is NHRWMUNDNNRKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-18-8-10-2-4-16(5-3-10)13(17)6-12-15-11(7-14)9-19-12/h9-10H,2-8H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone has a molecular weight of 302.83 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 63978263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).