4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H21F3N2O2S — CID 171686944

IUPAC4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CC2CCN(Cc3cscn3)CC2)cc1
InChIInChI=1S/C16H20N2S.C2HF3O2/c1-2-4-14(5-3-1)10-15-6-8-18(9-7-15)11-16-12-19-13-17-16;3-2(4,5)1(6)7/h1-5,12-13,15H,6-11H2;(H,6,7)
InChIKeyIARPVBKLZKFCPR-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.23
Rot. Bonds4

About 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 171686944) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID171686944
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Name4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CC2CCN(Cc3cscn3)CC2)cc1
InChIInChI=1S/C16H20N2S.C2HF3O2/c1-2-4-14(5-3-1)10-15-6-8-18(9-7-15)11-16-12-19-13-17-16;3-2(4,5)1(6)7/h1-5,12-13,15H,6-11H2;(H,6,7)
InChIKeyIARPVBKLZKFCPR-UHFFFAOYSA-N
XLogP4.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Fluorobenzyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
CID 28730309
4-[[4-[(2-Fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 29151950
3-[2-(3-Fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45212177
4-[[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 45856928
4-[(4-Benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
4-[[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 53554921
1-(1,3-Thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56896035
(4-Benzylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038262
4-[(4-Benzylpiperidin-1-yl)methyl]-2-methyl-1,3-thiazole
CID 172437483
4-[(4-Benzylpiperidin-1-yl)methyl]-1,3-thiazole
CID 28238719
3-[2-(2,4-Difluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45217926
3-[2-(2-Fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45240887

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 171686944) is 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CC2CCN(Cc3cscn3)CC2)cc1.
What is the InChIKey of 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is IARPVBKLZKFCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S.C2HF3O2/c1-2-4-14(5-3-1)10-15-6-8-18(9-7-15)11-16-12-19-13-17-16;3-2(4,5)1(6)7/h1-5,12-13,15H,6-11H2;(H,6,7).
What are the key properties of 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 386.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171686944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).