3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole

C15H18N2S — CID 70353407

IUPAC3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole
SMILESC=CCN1CCC(c2nsc3ccccc23)CC1
InChIInChI=1S/C15H18N2S/c1-2-9-17-10-7-12(8-11-17)15-13-5-3-4-6-14(13)18-16-15/h2-6,12H,1,7-11H2
InChIKeyCTNUUQYEELWZBG-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.66
Rot. Bonds3

About 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole

3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole (PubChem CID 70353407) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole
PubChem CID70353407
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole
SMILESC=CCN1CCC(c2nsc3ccccc23)CC1
InChIInChI=1S/C15H18N2S/c1-2-9-17-10-7-12(8-11-17)15-13-5-3-4-6-14(13)18-16-15/h2-6,12H,1,7-11H2
InChIKeyCTNUUQYEELWZBG-UHFFFAOYSA-N
XLogP3.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole?
The IUPAC name of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole (CID 70353407) is 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole is C=CCN1CCC(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole?
The InChIKey is CTNUUQYEELWZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-2-9-17-10-7-12(8-11-17)15-13-5-3-4-6-14(13)18-16-15/h2-6,12H,1,7-11H2.
What are the key properties of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole?
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole has a molecular weight of 258.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole is sourced from PubChem (CID 70353407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).