3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole

C21H24N2S — CID 10088400

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole
SMILESc1ccc(CN2CCC(CCc3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C21H24N2S/c1-2-6-18(7-3-1)16-23-14-12-17(13-15-23)10-11-20-19-8-4-5-9-21(19)24-22-20/h1-9,17H,10-16H2
InChIKeyQMQQOVGCVPEGSA-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.14
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole

3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole (PubChem CID 10088400) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole
PubChem CID10088400
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole
SMILESc1ccc(CN2CCC(CCc3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C21H24N2S/c1-2-6-18(7-3-1)16-23-14-12-17(13-15-23)10-11-20-19-8-4-5-9-21(19)24-22-20/h1-9,17H,10-16H2
InChIKeyQMQQOVGCVPEGSA-UHFFFAOYSA-N
XLogP5.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole (CID 10088400) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole is c1ccc(CN2CCC(CCc3nsc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole?
The InChIKey is QMQQOVGCVPEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S/c1-2-6-18(7-3-1)16-23-14-12-17(13-15-23)10-11-20-19-8-4-5-9-21(19)24-22-20/h1-9,17H,10-16H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole has a molecular weight of 336.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzothiazole is sourced from PubChem (CID 10088400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).