4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H25F6N5O2S2 — CID 146230569

IUPAC4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(OCC(=O)N3CCN(c4nc5cc(SC(F)(F)F)ccc5s4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H25F6N5O2S2/c28-26(29,30)21-13-18(2-1-17(21)15-34)36-7-5-19(6-8-36)40-16-24(39)37-9-11-38(12-10-37)25-35-22-14-20(42-27(31,32)33)3-4-23(22)41-25/h1-4,13-14,19H,5-12,16H2
InChIKeyLCVJWGPZDNRSJS-UHFFFAOYSA-N
MW629.65 g/mol
LogP6.13
Rot. Bonds6

About 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 146230569) has the molecular formula C27H25F6N5O2S2 and a molecular weight of 629.65 g/mol. Its IUPAC name is 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID146230569
Molecular FormulaC27H25F6N5O2S2
Molecular Weight629.65 g/mol
Exact Mass629.14
IUPAC Name4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(OCC(=O)N3CCN(c4nc5cc(SC(F)(F)F)ccc5s4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H25F6N5O2S2/c28-26(29,30)21-13-18(2-1-17(21)15-34)36-7-5-19(6-8-36)40-16-24(39)37-9-11-38(12-10-37)25-35-22-14-20(42-27(31,32)33)3-4-23(22)41-25/h1-4,13-14,19H,5-12,16H2
InChIKeyLCVJWGPZDNRSJS-UHFFFAOYSA-N
XLogP6.13
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163068
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 161218067
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 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) is 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(OCC(=O)N3CCN(c4nc5cc(SC(F)(F)F)ccc5s4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LCVJWGPZDNRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O2S2/c28-26(29,30)21-13-18(2-1-17(21)15-34)36-7-5-19(6-8-36)40-16-24(39)37-9-11-38(12-10-37)25-35-22-14-20(42-27(31,32)33)3-4-23(22)41-25/h1-4,13-14,19H,5-12,16H2.
What are the key properties of 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 629.65 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-oxo-2-[4-[5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146230569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).