4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride

C10H17Cl2N3S — CID 66838611

IUPAC4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
SMILESCN1CCN(Cc2nc(CCl)cs2)CC1.Cl
InChIInChI=1S/C10H16ClN3S.ClH/c1-13-2-4-14(5-3-13)7-10-12-9(6-11)8-15-10;/h8H,2-7H2,1H3;1H
InChIKeyVCELKXXLHZXYBO-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.05
Rot. Bonds3

About 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride

4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride (PubChem CID 66838611) has the molecular formula C10H17Cl2N3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
PubChem CID66838611
Molecular FormulaC10H17Cl2N3S
Molecular Weight282.24 g/mol
Exact Mass281.05
IUPAC Name4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
SMILESCN1CCN(Cc2nc(CCl)cs2)CC1.Cl
InChIInChI=1S/C10H16ClN3S.ClH/c1-13-2-4-14(5-3-13)7-10-12-9(6-11)8-15-10;/h8H,2-7H2,1H3;1H
InChIKeyVCELKXXLHZXYBO-UHFFFAOYSA-N
XLogP2.05
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.05
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-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride (CID 66838611) is 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride is CN1CCN(Cc2nc(CCl)cs2)CC1.Cl.
What is the InChIKey of 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride?
The InChIKey is VCELKXXLHZXYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S.ClH/c1-13-2-4-14(5-3-13)7-10-12-9(6-11)8-15-10;/h8H,2-7H2,1H3;1H.
What are the key properties of 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride?
4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride has a molecular weight of 282.24 g/mol, XLogP of 2.05, 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-methylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 66838611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).