[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone

C23H22F3N3O3S — CID 164533318

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCN(Cc2nc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)17-5-6-18-19(11-17)33-20(27-18)12-28-7-9-29(10-8-28)21(30)15-1-3-16(4-2-15)22(31)13-32-14-22/h1-6,11,31H,7-10,12-14H2
InChIKeyAWSWALZMHIDSGT-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.49
Rot. Bonds4

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 164533318) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID164533318
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCN(Cc2nc3ccc(C(F)(F)F)cc3s2)CC1
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)17-5-6-18-19(11-17)33-20(27-18)12-28-7-9-29(10-8-28)21(30)15-1-3-16(4-2-15)22(31)13-32-14-22/h1-6,11,31H,7-10,12-14H2
InChIKeyAWSWALZMHIDSGT-UHFFFAOYSA-N
XLogP3.49
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]oxy]piperidin-1-yl]methanone
CID 164533331
[4-(3-methoxyoxetan-3-yl)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 164533591
1-piperidin-1-yl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanone
CID 163319853
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone (CID 164533318) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CCN(Cc2nc3ccc(C(F)(F)F)cc3s2)CC1.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is AWSWALZMHIDSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c24-23(25,26)17-5-6-18-19(11-17)33-20(27-18)12-28-7-9-29(10-8-28)21(30)15-1-3-16(4-2-15)22(31)13-32-14-22/h1-6,11,31H,7-10,12-14H2.
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 477.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 164533318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).