4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole

C10H15ClN2S — CID 68808543

IUPAC4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC1CNCCC1c1nc(CCl)cs1
InChIInChI=1S/C10H15ClN2S/c1-7-5-12-3-2-9(7)10-13-8(4-11)6-14-10/h6-7,9,12H,2-5H2,1H3
InChIKeyXARUKSDHMBWJRT-UHFFFAOYSA-N
MW230.76 g/mol
LogP2.59
Rot. Bonds2

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

4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 68808543) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID68808543
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole
SMILESCC1CNCCC1c1nc(CCl)cs1
InChIInChI=1S/C10H15ClN2S/c1-7-5-12-3-2-9(7)10-13-8(4-11)6-14-10/h6-7,9,12H,2-5H2,1H3
InChIKeyXARUKSDHMBWJRT-UHFFFAOYSA-N
XLogP2.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole (CID 68808543) is 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole is CC1CNCCC1c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is XARUKSDHMBWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-7-5-12-3-2-9(7)10-13-8(4-11)6-14-10/h6-7,9,12H,2-5H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole?
4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 230.76 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 68808543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).