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

C13H15ClF3N3O3S — CID 133429711

IUPACmethyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C13H15ClF3N3O3S/c1-23-10(21)8-9(14)19-12(24-8)18-6-7-2-4-20(5-3-7)11(22)13(15,16)17/h7H,2-6H2,1H3,(H,18,19)
InChIKeyVZVHPWFNWIWUDB-UHFFFAOYSA-N
MW385.80 g/mol
LogP2.80
Rot. Bonds4

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

methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133429711) has the molecular formula C13H15ClF3N3O3S and a molecular weight of 385.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133429711
Molecular FormulaC13H15ClF3N3O3S
Molecular Weight385.80 g/mol
Exact Mass385.05
IUPAC Namemethyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C13H15ClF3N3O3S/c1-23-10(21)8-9(14)19-12(24-8)18-6-7-2-4-20(5-3-7)11(22)13(15,16)17/h7H,2-6H2,1H3,(H,18,19)
InChIKeyVZVHPWFNWIWUDB-UHFFFAOYSA-N
XLogP2.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 52.80
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-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate (CID 133429711) is methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is VZVHPWFNWIWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3S/c1-23-10(21)8-9(14)19-12(24-8)18-6-7-2-4-20(5-3-7)11(22)13(15,16)17/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 385.80 g/mol, XLogP of 2.80, 4 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-trifluoroacetyl)piperidin-4-yl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133429711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).