4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole

C10H14Cl2N2OS — CID 80688038

IUPAC4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole
SMILESCOC1CCN(c2nc(Cl)c(CCl)s2)CC1
InChIInChI=1S/C10H14Cl2N2OS/c1-15-7-2-4-14(5-3-7)10-13-9(12)8(6-11)16-10/h7H,2-6H2,1H3
InChIKeyXYUWAQGZSPDWQU-UHFFFAOYSA-N
MW281.21 g/mol
LogP3.15
Rot. Bonds3

About 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole

4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole (PubChem CID 80688038) has the molecular formula C10H14Cl2N2OS and a molecular weight of 281.21 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole
PubChem CID80688038
Molecular FormulaC10H14Cl2N2OS
Molecular Weight281.21 g/mol
Exact Mass280.02
IUPAC Name4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole
SMILESCOC1CCN(c2nc(Cl)c(CCl)s2)CC1
InChIInChI=1S/C10H14Cl2N2OS/c1-15-7-2-4-14(5-3-7)10-13-9(12)8(6-11)16-10/h7H,2-6H2,1H3
InChIKeyXYUWAQGZSPDWQU-UHFFFAOYSA-N
XLogP3.15
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 53.15
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-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole (CID 80688038) is 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole is COC1CCN(c2nc(Cl)c(CCl)s2)CC1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole?
The InChIKey is XYUWAQGZSPDWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2OS/c1-15-7-2-4-14(5-3-7)10-13-9(12)8(6-11)16-10/h7H,2-6H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole has a molecular weight of 281.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole is sourced from PubChem (CID 80688038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).