[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H25F3N6OS — CID 3240265

IUPAC[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N6OS/c24-23(25,26)18-4-3-5-19(16-18)29-12-14-30(15-13-29)20(33)17-6-10-32(11-7-17)22-28-27-21(34-22)31-8-1-2-9-31/h1-5,8-9,16-17H,6-7,10-15H2
InChIKeyMHWMEEDUYDWISR-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.91
Rot. Bonds4

About [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3240265) has the molecular formula C23H25F3N6OS and a molecular weight of 490.56 g/mol. Its IUPAC name is [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3240265
Molecular FormulaC23H25F3N6OS
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC Name[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N6OS/c24-23(25,26)18-4-3-5-19(16-18)29-12-14-30(15-13-29)20(33)17-6-10-32(11-7-17)22-28-27-21(34-22)31-8-1-2-9-31/h1-5,8-9,16-17H,6-7,10-15H2
InChIKeyMHWMEEDUYDWISR-UHFFFAOYSA-N
XLogP3.91
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
CID 20889387
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90609854
1-[5-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 92710713
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 5022293
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
1-[5-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513361
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242

Frequently Asked Questions

What is the IUPAC name of [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3240265) is [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is MHWMEEDUYDWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6OS/c24-23(25,26)18-4-3-5-19(16-18)29-12-14-30(15-13-29)20(33)17-6-10-32(11-7-17)22-28-27-21(34-22)31-8-1-2-9-31/h1-5,8-9,16-17H,6-7,10-15H2.
What are the key properties of [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 490.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3240265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).