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

C10H16ClN3S — CID 43138297

IUPAC4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCN1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C10H16ClN3S/c1-13-2-4-14(5-3-13)7-10-12-9(6-11)8-15-10/h8H,2-7H2,1H3
InChIKeyIMHUQYZACFIPHJ-UHFFFAOYSA-N
MW245.78 g/mol
LogP1.63
Rot. Bonds3

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

4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 43138297) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID43138297
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCN1CCN(Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C10H16ClN3S/c1-13-2-4-14(5-3-13)7-10-12-9(6-11)8-15-10/h8H,2-7H2,1H3
InChIKeyIMHUQYZACFIPHJ-UHFFFAOYSA-N
XLogP1.63
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 51.63
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?
The IUPAC name of 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole (CID 43138297) is 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole is CN1CCN(Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is IMHUQYZACFIPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-13-2-4-14(5-3-13)7-10-12-9(6-11)8-15-10/h8H,2-7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole?
4-(chloromethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 245.78 g/mol, XLogP of 1.63, 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 is sourced from PubChem (CID 43138297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).