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

C20H24F3N3O4S — CID 54578531

IUPAC1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-12(2)23-15-5-3-4-14(10-15)16-11-20-18(24-16)21-8-6-13(7-9-21)17(19)22;3-2(4,5)1(6)7/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22);(H,6,7)
InChIKeySFNBFVFFYBZYFA-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.93
Rot. Bonds5

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

1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 54578531) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID54578531
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-12(2)23-15-5-3-4-14(10-15)16-11-20-18(24-16)21-8-6-13(7-9-21)17(19)22;3-2(4,5)1(6)7/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22);(H,6,7)
InChIKeySFNBFVFFYBZYFA-UHFFFAOYSA-N
XLogP3.93
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 54578531) is 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)Oc1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SFNBFVFFYBZYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2HF3O2/c1-12(2)23-15-5-3-4-14(10-15)16-11-20-18(24-16)21-8-6-13(7-9-21)17(19)22;3-2(4,5)1(6)7/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22);(H,6,7).
What are the key properties of 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54578531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).