1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C21H18ClFN2O2S — CID 16670684

IUPAC1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(c1nc2ccccc2s1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H18ClFN2O2S/c22-15-4-3-5-16(23)14(15)12-19(26)25-10-8-13(9-11-25)20(27)21-24-17-6-1-2-7-18(17)28-21/h1-7,13H,8-12H2
InChIKeyZTSWJNJECWEALL-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.75
Rot. Bonds4

About 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 16670684) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID16670684
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC Name1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(c1nc2ccccc2s1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H18ClFN2O2S/c22-15-4-3-5-16(23)14(15)12-19(26)25-10-8-13(9-11-25)20(27)21-24-17-6-1-2-7-18(17)28-21/h1-7,13H,8-12H2
InChIKeyZTSWJNJECWEALL-UHFFFAOYSA-N
XLogP4.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 16670684) is 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is O=C(c1nc2ccccc2s1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is ZTSWJNJECWEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c22-15-4-3-5-16(23)14(15)12-19(26)25-10-8-13(9-11-25)20(27)21-24-17-6-1-2-7-18(17)28-21/h1-7,13H,8-12H2.
What are the key properties of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 416.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 16670684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).