6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one

C22H26N2OS — CID 10361564

IUPAC6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C22H26N2OS/c1-23-20-8-7-18(16-21(20)26-22(23)25)9-12-24-13-10-19(11-14-24)15-17-5-3-2-4-6-17/h2-8,16,19H,9-15H2,1H3
InChIKeyPAQOLVFJAVGSLY-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.10
Rot. Bonds5

About 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one

6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 10361564) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID10361564
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C22H26N2OS/c1-23-20-8-7-18(16-21(20)26-22(23)25)9-12-24-13-10-19(11-14-24)15-17-5-3-2-4-6-17/h2-8,16,19H,9-15H2,1H3
InChIKeyPAQOLVFJAVGSLY-UHFFFAOYSA-N
XLogP4.10
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one (CID 10361564) is 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is PAQOLVFJAVGSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-23-20-8-7-18(16-21(20)26-22(23)25)9-12-24-13-10-19(11-14-24)15-17-5-3-2-4-6-17/h2-8,16,19H,9-15H2,1H3.
What are the key properties of 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 366.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-benzylpiperidin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 10361564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).