[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C18H20F3N5O3S2 — CID 62705155

IUPAC[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1nc(C(F)(F)F)c(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)s1
InChIInChI=1S/C18H20F3N5O3S2/c1-12-23-15(18(19,20)21)17(30-12)31(28,29)26-10-13(11-26)16(27)25-8-6-24(7-9-25)14-2-4-22-5-3-14/h2-5,13H,6-11H2,1H3
InChIKeyAAEYDFXKGIXSDP-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.83
Rot. Bonds4

About [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705155) has the molecular formula C18H20F3N5O3S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705155
Molecular FormulaC18H20F3N5O3S2
Molecular Weight475.52 g/mol
Exact Mass475.10
IUPAC Name[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1nc(C(F)(F)F)c(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)s1
InChIInChI=1S/C18H20F3N5O3S2/c1-12-23-15(18(19,20)21)17(30-12)31(28,29)26-10-13(11-26)16(27)25-8-6-24(7-9-25)14-2-4-22-5-3-14/h2-5,13H,6-11H2,1H3
InChIKeyAAEYDFXKGIXSDP-UHFFFAOYSA-N
XLogP1.83
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Pyridin-4-ylpiperazin-1-yl)-[1-[6-(trifluoromethyl)pyridin-3-yl]sulfonylazetidin-3-yl]methanone
CID 62705486
N,2-dimethyl-3-methylsulfinyl-N-[2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]propanamide
CID 59580862
[1-[[2-Methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 89683522
(3,3-Difluoroazetidin-1-yl)-[1-[4-(2-methyl-1,3-thiazol-4-yl)pyridin-3-yl]piperidin-4-yl]methanone
CID 118450652
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 172370044
[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 26766448
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 26766713
2-(2-Pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26786642
1-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 26814788
1-[4-(4-Fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 31794170
2-(2-Pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 32001589
2-(2-Pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55375468

Frequently Asked Questions

What is the IUPAC name of [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705155) is [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1nc(C(F)(F)F)c(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)s1.
What is the InChIKey of [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is AAEYDFXKGIXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3S2/c1-12-23-15(18(19,20)21)17(30-12)31(28,29)26-10-13(11-26)16(27)25-8-6-24(7-9-25)14-2-4-22-5-3-14/h2-5,13H,6-11H2,1H3.
What are the key properties of [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 475.52 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).