3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one

C21H21FN2O3S — CID 19437850

IUPAC3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(O)ccc32)CC1
InChIInChI=1S/C21H21FN2O3S/c22-16-3-1-14(2-4-16)20(26)15-7-9-23(10-8-15)11-12-24-18-6-5-17(25)13-19(18)28-21(24)27/h1-6,13,15,25H,7-12H2
InChIKeyQTBFLALFRSVUCH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.50
Rot. Bonds5

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one (PubChem CID 19437850) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one
PubChem CID19437850
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(O)ccc32)CC1
InChIInChI=1S/C21H21FN2O3S/c22-16-3-1-14(2-4-16)20(26)15-7-9-23(10-8-15)11-12-24-18-6-5-17(25)13-19(18)28-21(24)27/h1-6,13,15,25H,7-12H2
InChIKeyQTBFLALFRSVUCH-UHFFFAOYSA-N
XLogP3.50
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one (CID 19437850) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one is O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(O)ccc32)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one?
The InChIKey is QTBFLALFRSVUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c22-16-3-1-14(2-4-16)20(26)15-7-9-23(10-8-15)11-12-24-18-6-5-17(25)13-19(18)28-21(24)27/h1-6,13,15,25H,7-12H2.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one has a molecular weight of 400.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).