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

C14H21ClN2OS — CID 103500682

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
SMILESCC(C)C1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C14H21ClN2OS/c1-10(2)11-3-5-17(6-4-11)14(18)7-13-16-12(8-15)9-19-13/h9-11H,3-8H2,1-2H3
InChIKeyKPTMHZLFQFOGDE-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.32
Rot. Bonds4

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone (PubChem CID 103500682) 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-(4-propan-2-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
PubChem CID103500682
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
SMILESCC(C)C1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C14H21ClN2OS/c1-10(2)11-3-5-17(6-4-11)14(18)7-13-16-12(8-15)9-19-13/h9-11H,3-8H2,1-2H3
InChIKeyKPTMHZLFQFOGDE-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

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-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114799150
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-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
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-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107224022
2-(2-ethyl-1,3-thiazol-4-yl)-1-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 94600648
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78974447
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
CID 111429992
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide
CID 16767849

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone (CID 103500682) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone is CC(C)C1CCN(C(=O)Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone?
The InChIKey is KPTMHZLFQFOGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(2)11-3-5-17(6-4-11)14(18)7-13-16-12(8-15)9-19-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone has a molecular weight of 300.86 g/mol, XLogP of 3.32, 4 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-(4-propan-2-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 103500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).