5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole

C15H23ClN2S — CID 79334130

IUPAC5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole
SMILESCc1nc(N2CCCCC2)sc1C=C(CCl)C(C)C
InChIInChI=1S/C15H23ClN2S/c1-11(2)13(10-16)9-14-12(3)17-15(19-14)18-7-5-4-6-8-18/h9,11H,4-8,10H2,1-3H3
InChIKeyOYDAMXQZXLYGEB-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.72
Rot. Bonds4

About 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole

5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole (PubChem CID 79334130) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole
PubChem CID79334130
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole
SMILESCc1nc(N2CCCCC2)sc1C=C(CCl)C(C)C
InChIInChI=1S/C15H23ClN2S/c1-11(2)13(10-16)9-14-12(3)17-15(19-14)18-7-5-4-6-8-18/h9,11H,4-8,10H2,1-3H3
InChIKeyOYDAMXQZXLYGEB-UHFFFAOYSA-N
XLogP4.72
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole?
The IUPAC name of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole (CID 79334130) is 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole is Cc1nc(N2CCCCC2)sc1C=C(CCl)C(C)C.
What is the InChIKey of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole?
The InChIKey is OYDAMXQZXLYGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-11(2)13(10-16)9-14-12(3)17-15(19-14)18-7-5-4-6-8-18/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole?
5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole has a molecular weight of 298.88 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-4-methyl-2-piperidin-1-yl-1,3-thiazole is sourced from PubChem (CID 79334130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).