1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone

C21H21FN2OS — CID 15337459

IUPAC1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
SMILESO=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN2OS/c22-17-7-5-15(6-8-17)9-12-24-13-10-16(11-14-24)20(25)21-23-18-3-1-2-4-19(18)26-21/h1-8,16H,9-14H2
InChIKeyJDCQMAAXUGRUEF-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.57
Rot. Bonds5

About 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone

1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone (PubChem CID 15337459) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
PubChem CID15337459
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
SMILESO=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN2OS/c22-17-7-5-15(6-8-17)9-12-24-13-10-16(11-14-24)20(25)21-23-18-3-1-2-4-19(18)26-21/h1-8,16H,9-14H2
InChIKeyJDCQMAAXUGRUEF-UHFFFAOYSA-N
XLogP4.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone (CID 15337459) is 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone is O=C(c1nc2ccccc2s1)C1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
The InChIKey is JDCQMAAXUGRUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c22-17-7-5-15(6-8-17)9-12-24-13-10-16(11-14-24)20(25)21-23-18-3-1-2-4-19(18)26-21/h1-8,16H,9-14H2.
What are the key properties of 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone?
1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 15337459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).