4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole

C10H14ClN3S — CID 79969137

IUPAC4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole
SMILESClCc1csc(C2CN3CCN2CC3)n1
InChIInChI=1S/C10H14ClN3S/c11-5-8-7-15-10(12-8)9-6-13-1-3-14(9)4-2-13/h7,9H,1-6H2
InChIKeyIGGUGOPKXCRSMZ-UHFFFAOYSA-N
MW243.76 g/mol
LogP1.55
Rot. Bonds2

About 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole

4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole (PubChem CID 79969137) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole
PubChem CID79969137
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole
SMILESClCc1csc(C2CN3CCN2CC3)n1
InChIInChI=1S/C10H14ClN3S/c11-5-8-7-15-10(12-8)9-6-13-1-3-14(9)4-2-13/h7,9H,1-6H2
InChIKeyIGGUGOPKXCRSMZ-UHFFFAOYSA-N
XLogP1.55
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 51.55
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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole (CID 79969137) is 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole is ClCc1csc(C2CN3CCN2CC3)n1.
What is the InChIKey of 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole?
The InChIKey is IGGUGOPKXCRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c11-5-8-7-15-10(12-8)9-6-13-1-3-14(9)4-2-13/h7,9H,1-6H2.
What are the key properties of 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole?
4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole has a molecular weight of 243.76 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole is sourced from PubChem (CID 79969137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).