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

C20H18F3N3OS2 — CID 25319377

IUPAC[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C20H18F3N3OS2/c1-28-15-6-3-7-16-17(15)24-19(29-16)26-10-8-25(9-11-26)18(27)13-4-2-5-14(12-13)20(21,22)23/h2-7,12H,8-11H2,1H3
InChIKeyMQSKUNXBPPXKCC-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.00
Rot. Bonds3

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

[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 25319377) has the molecular formula C20H18F3N3OS2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID25319377
Molecular FormulaC20H18F3N3OS2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCSc1cccc2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C20H18F3N3OS2/c1-28-15-6-3-7-16-17(15)24-19(29-16)26-10-8-25(9-11-26)18(27)13-4-2-5-14(12-13)20(21,22)23/h2-7,12H,8-11H2,1H3
InChIKeyMQSKUNXBPPXKCC-UHFFFAOYSA-N
XLogP5.00
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 8702584
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41116747
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083355
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 25319377) is [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CSc1cccc2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12.
What is the InChIKey of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is MQSKUNXBPPXKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS2/c1-28-15-6-3-7-16-17(15)24-19(29-16)26-10-8-25(9-11-26)18(27)13-4-2-5-14(12-13)20(21,22)23/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 437.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 25319377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).