4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole

C11H18ClN3S — CID 63635882

IUPAC4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole
SMILESCCN1CCN(c2nc(CCl)cs2)CC1C
InChIInChI=1S/C11H18ClN3S/c1-3-14-4-5-15(7-9(14)2)11-13-10(6-12)8-16-11/h8-9H,3-7H2,1-2H3
InChIKeyZDDNZNMGEWMYEK-UHFFFAOYSA-N
MW259.81 g/mol
LogP2.41
Rot. Bonds3

About 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole

4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 63635882) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole
PubChem CID63635882
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole
SMILESCCN1CCN(c2nc(CCl)cs2)CC1C
InChIInChI=1S/C11H18ClN3S/c1-3-14-4-5-15(7-9(14)2)11-13-10(6-12)8-16-11/h8-9H,3-7H2,1-2H3
InChIKeyZDDNZNMGEWMYEK-UHFFFAOYSA-N
XLogP2.41
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 52.41
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 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole (CID 63635882) is 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole is CCN1CCN(c2nc(CCl)cs2)CC1C.
What is the InChIKey of 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is ZDDNZNMGEWMYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-3-14-4-5-15(7-9(14)2)11-13-10(6-12)8-16-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole?
4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 259.81 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 63635882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).