1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 53338831

IUPAC1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-20(2)14-5-3-4-13(10-14)15-11-19-17(23-15)21-8-6-12(7-9-21)16(18)22;3-2(4,5)1(6)7/h3-5,10-12H,6-9H2,1-2H3,(H2,18,22);(H,6,7)
InChIKeyGKKJTXJYAHNQCQ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.21
Rot. Bonds4

About 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53338831) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53338831
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-20(2)14-5-3-4-13(10-14)15-11-19-17(23-15)21-8-6-12(7-9-21)16(18)22;3-2(4,5)1(6)7/h3-5,10-12H,6-9H2,1-2H3,(H2,18,22);(H,6,7)
InChIKeyGKKJTXJYAHNQCQ-UHFFFAOYSA-N
XLogP3.21
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 53338831) is 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GKKJTXJYAHNQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-20(2)14-5-3-4-13(10-14)15-11-19-17(23-15)21-8-6-12(7-9-21)16(18)22;3-2(4,5)1(6)7/h3-5,10-12H,6-9H2,1-2H3,(H2,18,22);(H,6,7).
What are the key properties of 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53338831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).