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

C11H16ClN3OS — CID 16768045

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-14-2-4-15(5-3-14)11(16)6-10-13-9(7-12)8-17-10/h8H,2-7H2,1H3
InChIKeyOMDSUVHTPVOFCA-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.20
Rot. Bonds3

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 16768045) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID16768045
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-14-2-4-15(5-3-14)11(16)6-10-13-9(7-12)8-17-10/h8H,2-7H2,1H3
InChIKeyOMDSUVHTPVOFCA-UHFFFAOYSA-N
XLogP1.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.20
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 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 16768045) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OMDSUVHTPVOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-14-2-4-15(5-3-14)11(16)6-10-13-9(7-12)8-17-10/h8H,2-7H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 273.79 g/mol, XLogP of 1.20, 3 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-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 16768045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).