(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone

C18H20F3N3O2S — CID 16955179

IUPAC(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
SMILESCC1CC(C)CN(C(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)C1
InChIInChI=1S/C18H20F3N3O2S/c1-11-7-12(2)9-24(8-11)16(25)15-10-27-17(23-15)22-13-3-5-14(6-4-13)26-18(19,20)21/h3-6,10-12H,7-9H2,1-2H3,(H,22,23)
InChIKeySOULXDLPCFQXAE-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.90
Rot. Bonds4

About (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone

(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone (PubChem CID 16955179) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
PubChem CID16955179
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
SMILESCC1CC(C)CN(C(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)C1
InChIInChI=1S/C18H20F3N3O2S/c1-11-7-12(2)9-24(8-11)16(25)15-10-27-17(23-15)22-13-3-5-14(6-4-13)26-18(19,20)21/h3-6,10-12H,7-9H2,1-2H3,(H,22,23)
InChIKeySOULXDLPCFQXAE-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone (CID 16955179) is (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone is CC1CC(C)CN(C(=O)c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)C1.
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone?
The InChIKey is SOULXDLPCFQXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-11-7-12(2)9-24(8-11)16(25)15-10-27-17(23-15)22-13-3-5-14(6-4-13)26-18(19,20)21/h3-6,10-12H,7-9H2,1-2H3,(H,22,23).
What are the key properties of (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone?
(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone has a molecular weight of 399.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 16955179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).