3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one

C22H23FN2O2S — CID 21424822

IUPAC3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C22H23FN2O2S/c23-18-8-6-16(7-9-18)21(26)17-10-14-24(15-11-17)12-3-13-25-19-4-1-2-5-20(19)28-22(25)27/h1-2,4-9,17H,3,10-15H2
InChIKeyGPVZPGOKFSVEQQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.19
Rot. Bonds6

About 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one

3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one (PubChem CID 21424822) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
PubChem CID21424822
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C22H23FN2O2S/c23-18-8-6-16(7-9-18)21(26)17-10-14-24(15-11-17)12-3-13-25-19-4-1-2-5-20(19)28-22(25)27/h1-2,4-9,17H,3,10-15H2
InChIKeyGPVZPGOKFSVEQQ-UHFFFAOYSA-N
XLogP4.19
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one
CID 19437850
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
CID 19437836
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 67713059
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-one
CID 19437793
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
5,6-dichloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 21424827
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one (CID 21424822) is 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one is O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one?
The InChIKey is GPVZPGOKFSVEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c23-18-8-6-16(7-9-18)21(26)17-10-14-24(15-11-17)12-3-13-25-19-4-1-2-5-20(19)28-22(25)27/h1-2,4-9,17H,3,10-15H2.
What are the key properties of 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one?
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one has a molecular weight of 398.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 21424822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).