2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C21H26F3N5OS2 — CID 34399274

IUPAC2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N5OS2/c22-21(23,24)15-5-4-8-17(13-15)28-9-11-29(12-10-28)18(30)14-31-20-27-26-19(32-20)25-16-6-2-1-3-7-16/h4-5,8,13,16H,1-3,6-7,9-12,14H2,(H,25,26)
InChIKeyQOPNTMUOJZYIJV-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.74
Rot. Bonds6

About 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 34399274) has the molecular formula C21H26F3N5OS2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID34399274
Molecular FormulaC21H26F3N5OS2
Molecular Weight485.60 g/mol
Exact Mass485.15
IUPAC Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(NC2CCCCC2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N5OS2/c22-21(23,24)15-5-4-8-17(13-15)28-9-11-29(12-10-28)18(30)14-31-20-27-26-19(32-20)25-16-6-2-1-3-7-16/h4-5,8,13,16H,1-3,6-7,9-12,14H2,(H,25,26)
InChIKeyQOPNTMUOJZYIJV-UHFFFAOYSA-N
XLogP4.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
2-(1-ethylimidazol-2-yl)sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55508324
4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2079068
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2417720
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylphenyl]acetamide
CID 34786928
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 3889750
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55469732

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 34399274) is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CSc1nnc(NC2CCCCC2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is QOPNTMUOJZYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5OS2/c22-21(23,24)15-5-4-8-17(13-15)28-9-11-29(12-10-28)18(30)14-31-20-27-26-19(32-20)25-16-6-2-1-3-7-16/h4-5,8,13,16H,1-3,6-7,9-12,14H2,(H,25,26).
What are the key properties of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 485.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 34399274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).