4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C28H30F3N5O2S — CID 90163068

IUPAC4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc2sc(N3CCN(C(=O)COC4CCC(Nc5ccc(C#N)c(C(F)(F)F)c5)CC4)CC3)nc2c1
InChIInChI=1S/C28H30F3N5O2S/c1-18-2-9-25-24(14-18)34-27(39-25)36-12-10-35(11-13-36)26(37)17-38-22-7-5-20(6-8-22)33-21-4-3-19(16-32)23(15-21)28(29,30)31/h2-4,9,14-15,20,22,33H,5-8,10-13,17H2,1H3
InChIKeyXVPOOASUPILSRA-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.58
Rot. Bonds6

About 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 90163068) has the molecular formula C28H30F3N5O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID90163068
Molecular FormulaC28H30F3N5O2S
Molecular Weight557.64 g/mol
Exact Mass557.21
IUPAC Name4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc2sc(N3CCN(C(=O)COC4CCC(Nc5ccc(C#N)c(C(F)(F)F)c5)CC4)CC3)nc2c1
InChIInChI=1S/C28H30F3N5O2S/c1-18-2-9-25-24(14-18)34-27(39-25)36-12-10-35(11-13-36)26(37)17-38-22-7-5-20(6-8-22)33-21-4-3-19(16-32)23(15-21)28(29,30)31/h2-4,9,14-15,20,22,33H,5-8,10-13,17H2,1H3
InChIKeyXVPOOASUPILSRA-UHFFFAOYSA-N
XLogP5.58
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146230569
4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159524081
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
CID 58118271
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
CID 143820573

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 90163068) is 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is Cc1ccc2sc(N3CCN(C(=O)COC4CCC(Nc5ccc(C#N)c(C(F)(F)F)c5)CC4)CC3)nc2c1.
What is the InChIKey of 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XVPOOASUPILSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2S/c1-18-2-9-25-24(14-18)34-27(39-25)36-12-10-35(11-13-36)26(37)17-38-22-7-5-20(6-8-22)33-21-4-3-19(16-32)23(15-21)28(29,30)31/h2-4,9,14-15,20,22,33H,5-8,10-13,17H2,1H3.
What are the key properties of 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 557.64 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90163068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).