1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C33H30F3N3O5S2 — CID 69318668

IUPAC1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(-c3noc(C)c3-c3csc(C4CCN(C(=O)Cc5cccs5)CC4)n3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29N3O3S2.C2HF3O2/c1-20-29(30(33-37-20)24-6-3-5-23(17-24)21-8-10-25(36-2)11-9-21)27-19-39-31(32-27)22-12-14-34(15-13-22)28(35)18-26-7-4-16-38-26;3-2(4,5)1(6)7/h3-11,16-17,19,22H,12-15,18H2,1-2H3;(H,6,7)
InChIKeyZCVUOPSCJJJGCL-UHFFFAOYSA-N
MW669.75 g/mol
LogP8.09
Rot. Bonds7

About 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 69318668) has the molecular formula C33H30F3N3O5S2 and a molecular weight of 669.75 g/mol. Its IUPAC name is 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID69318668
Molecular FormulaC33H30F3N3O5S2
Molecular Weight669.75 g/mol
Exact Mass669.16
IUPAC Name1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(-c3noc(C)c3-c3csc(C4CCN(C(=O)Cc5cccs5)CC4)n3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29N3O3S2.C2HF3O2/c1-20-29(30(33-37-20)24-6-3-5-23(17-24)21-8-10-25(36-2)11-9-21)27-19-39-31(32-27)22-12-14-34(15-13-22)28(35)18-26-7-4-16-38-26;3-2(4,5)1(6)7/h3-11,16-17,19,22H,12-15,18H2,1-2H3;(H,6,7)
InChIKeyZCVUOPSCJJJGCL-UHFFFAOYSA-N
XLogP8.09
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 69318668) is 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(-c3noc(C)c3-c3csc(C4CCN(C(=O)Cc5cccs5)CC4)n3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZCVUOPSCJJJGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S2.C2HF3O2/c1-20-29(30(33-37-20)24-6-3-5-23(17-24)21-8-10-25(36-2)11-9-21)27-19-39-31(32-27)22-12-14-34(15-13-22)28(35)18-26-7-4-16-38-26;3-2(4,5)1(6)7/h3-11,16-17,19,22H,12-15,18H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 669.75 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[3-(4-methoxyphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69318668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).