1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone

C26H22F3N3O3S — CID 175245991

IUPAC1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(N1CCN(c2ccc3scnc3c2)CC1)C(O)(c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O3S/c27-26(28,29)35-21-8-4-7-19(15-21)25(34,18-5-2-1-3-6-18)24(33)32-13-11-31(12-14-32)20-9-10-23-22(16-20)30-17-36-23/h1-10,15-17,34H,11-14H2
InChIKeyALMQGKBFDMYKRJ-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.78
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone

1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 175245991) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID175245991
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(N1CCN(c2ccc3scnc3c2)CC1)C(O)(c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O3S/c27-26(28,29)35-21-8-4-7-19(15-21)25(34,18-5-2-1-3-6-18)24(33)32-13-11-31(12-14-32)20-9-10-23-22(16-20)30-17-36-23/h1-10,15-17,34H,11-14H2
InChIKeyALMQGKBFDMYKRJ-UHFFFAOYSA-N
XLogP4.78
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
5-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 90766327
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955185
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
CID 22399105
1,3-benzothiazol-5-yl trifluoromethanesulfonate
CID 142781273
2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanol
CID 11972047
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 161408977
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 175245991) is 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone is O=C(N1CCN(c2ccc3scnc3c2)CC1)C(O)(c1ccccc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ALMQGKBFDMYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c27-26(28,29)35-21-8-4-7-19(15-21)25(34,18-5-2-1-3-6-18)24(33)32-13-11-31(12-14-32)20-9-10-23-22(16-20)30-17-36-23/h1-10,15-17,34H,11-14H2.
What are the key properties of 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 513.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-5-yl)piperazin-1-yl]-2-hydroxy-2-phenyl-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 175245991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).