4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one

C20H18F5N3O2S — CID 91033621

IUPAC4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCN(Cc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)12-27-7-9-28(10-8-27)15-5-2-6-16-17(15)26-18(29)31-16/h1-6,11H,7-10,12H2,(H,26,29)
InChIKeyPGPWRMUHFHIOLR-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.45
Rot. Bonds5

About 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one

4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 91033621) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID91033621
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCN(Cc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1
InChIInChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)12-27-7-9-28(10-8-27)15-5-2-6-16-17(15)26-18(29)31-16/h1-6,11H,7-10,12H2,(H,26,29)
InChIKeyPGPWRMUHFHIOLR-UHFFFAOYSA-N
XLogP4.45
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one (CID 91033621) is 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCN(Cc4cccc(OC(F)(F)C(F)(F)F)c4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is PGPWRMUHFHIOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c21-19(22,23)20(24,25)30-14-4-1-3-13(11-14)12-27-7-9-28(10-8-27)15-5-2-6-16-17(15)26-18(29)31-16/h1-6,11H,7-10,12H2,(H,26,29).
What are the key properties of 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 459.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 91033621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).