[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate

C17H16F3N3O4S2 — CID 58378580

IUPAC[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
SMILESO=C(Cc1nccs1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16F3N3O4S2/c18-17(19,20)12-2-1-3-14(10-12)29(25,26)23-7-4-13(5-8-23)22-27-16(24)11-15-21-6-9-28-15/h1-3,6,9-10H,4-5,7-8,11H2
InChIKeyRAWHCOGONBGWCE-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.09
Rot. Bonds5

About [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate

[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate (PubChem CID 58378580) has the molecular formula C17H16F3N3O4S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
PubChem CID58378580
Molecular FormulaC17H16F3N3O4S2
Molecular Weight447.46 g/mol
Exact Mass447.05
IUPAC Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
SMILESO=C(Cc1nccs1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16F3N3O4S2/c18-17(19,20)12-2-1-3-14(10-12)29(25,26)23-7-4-13(5-8-23)22-27-16(24)11-15-21-6-9-28-15/h1-3,6,9-10H,4-5,7-8,11H2
InChIKeyRAWHCOGONBGWCE-UHFFFAOYSA-N
XLogP3.09
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate
CID 87367477
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
CID 25126578
N-(1-hydroxypropan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125239
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 58378616
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
N-(4-chlorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125238
N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126905
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate?
The IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate (CID 58378580) is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate.
What is the SMILES notation for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate?
The canonical SMILES for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate is O=C(Cc1nccs1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate?
The InChIKey is RAWHCOGONBGWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S2/c18-17(19,20)12-2-1-3-14(10-12)29(25,26)23-7-4-13(5-8-23)22-27-16(24)11-15-21-6-9-28-15/h1-3,6,9-10H,4-5,7-8,11H2.
What are the key properties of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate?
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate has a molecular weight of 447.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 58378580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).