4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

C19H21F6N3O5S — CID 155844122

IUPAC4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCOCC2c2csc(C)n2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3OS.2C2HF3O2/c1-11-4-3-5-13(16-11)8-18-6-7-19-9-15(18)14-10-20-12(2)17-14;2*3-2(4,5)1(6)7/h3-5,10,15H,6-9H2,1-2H3;2*(H,6,7)
InChIKeyVGIBHDGCHSIRQF-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.00
Rot. Bonds3

About 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844122) has the molecular formula C19H21F6N3O5S and a molecular weight of 517.45 g/mol. Its IUPAC name is 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844122
Molecular FormulaC19H21F6N3O5S
Molecular Weight517.45 g/mol
Exact Mass517.11
IUPAC Name4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCOCC2c2csc(C)n2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3OS.2C2HF3O2/c1-11-4-3-5-13(16-11)8-18-6-7-19-9-15(18)14-10-20-12(2)17-14;2*3-2(4,5)1(6)7/h3-5,10,15H,6-9H2,1-2H3;2*(H,6,7)
InChIKeyVGIBHDGCHSIRQF-UHFFFAOYSA-N
XLogP4.00
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155844122) is 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCOCC2c2csc(C)n2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VGIBHDGCHSIRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS.2C2HF3O2/c1-11-4-3-5-13(16-11)8-18-6-7-19-9-15(18)14-10-20-12(2)17-14;2*3-2(4,5)1(6)7/h3-5,10,15H,6-9H2,1-2H3;2*(H,6,7).
What are the key properties of 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).