methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate

C13H17ClF3N3O2S — CID 133486836

IUPACmethyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C13H17ClF3N3O2S/c1-22-11(21)9-10(14)19-12(23-9)18-6-8-2-4-20(5-3-8)7-13(15,16)17/h8H,2-7H2,1H3,(H,18,19)
InChIKeyRYUOMWOXCJXLHO-UHFFFAOYSA-N
MW371.81 g/mol
LogP3.27
Rot. Bonds5

About methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133486836) has the molecular formula C13H17ClF3N3O2S and a molecular weight of 371.81 g/mol. Its IUPAC name is methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133486836
Molecular FormulaC13H17ClF3N3O2S
Molecular Weight371.81 g/mol
Exact Mass371.07
IUPAC Namemethyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C13H17ClF3N3O2S/c1-22-11(21)9-10(14)19-12(23-9)18-6-8-2-4-20(5-3-8)7-13(15,16)17/h8H,2-7H2,1H3,(H,18,19)
InChIKeyRYUOMWOXCJXLHO-UHFFFAOYSA-N
XLogP3.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate (CID 133486836) is methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2CCN(CC(F)(F)F)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is RYUOMWOXCJXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O2S/c1-22-11(21)9-10(14)19-12(23-9)18-6-8-2-4-20(5-3-8)7-13(15,16)17/h8H,2-7H2,1H3,(H,18,19).
What are the key properties of methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 371.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133486836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).