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

C23H25FN2O4S — CID 14392435

IUPAC2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C23H25FN2O4S/c24-19-9-7-17(8-10-19)22(27)18-11-15-25(16-12-18)13-3-4-14-26-23(28)20-5-1-2-6-21(20)31(26,29)30/h1-2,5-10,18H,3-4,11-16H2
InChIKeyGFKDLXUWUHFVBF-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.35
Rot. Bonds7

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

2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 14392435) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID14392435
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C23H25FN2O4S/c24-19-9-7-17(8-10-19)22(27)18-11-15-25(16-12-18)13-3-4-14-26-23(28)20-5-1-2-6-21(20)31(26,29)30/h1-2,5-10,18H,3-4,11-16H2
InChIKeyGFKDLXUWUHFVBF-UHFFFAOYSA-N
XLogP3.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134142049
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 18695986
(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
CID 18759943
2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
CID 14497298

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 14392435) is 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(c1ccc(F)cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is GFKDLXUWUHFVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c24-19-9-7-17(8-10-19)22(27)18-11-15-25(16-12-18)13-3-4-14-26-23(28)20-5-1-2-6-21(20)31(26,29)30/h1-2,5-10,18H,3-4,11-16H2.
What are the key properties of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 444.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 14392435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).