2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C29H29F3N4O2S2 — CID 45228393

IUPAC2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCN(Cc1cscn1)Cc1cc(-c2cccs2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H29F3N4O2S2/c1-34(17-24-19-39-20-33-24)16-22-14-21(27-6-3-13-40-27)7-8-26(22)38-18-28(37)36-11-9-35(10-12-36)25-5-2-4-23(15-25)29(30,31)32/h2-8,13-15,19-20H,9-12,16-18H2,1H3
InChIKeyOTONITHLMUWGIE-UHFFFAOYSA-N
MW586.71 g/mol
LogP6.25
Rot. Bonds9

About 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 45228393) has the molecular formula C29H29F3N4O2S2 and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID45228393
Molecular FormulaC29H29F3N4O2S2
Molecular Weight586.71 g/mol
Exact Mass586.17
IUPAC Name2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCN(Cc1cscn1)Cc1cc(-c2cccs2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H29F3N4O2S2/c1-34(17-24-19-39-20-33-24)16-22-14-21(27-6-3-13-40-27)7-8-26(22)38-18-28(37)36-11-9-35(10-12-36)25-5-2-4-23(15-25)29(30,31)32/h2-8,13-15,19-20H,9-12,16-18H2,1H3
InChIKeyOTONITHLMUWGIE-UHFFFAOYSA-N
XLogP6.25
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 45228393) is 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CN(Cc1cscn1)Cc1cc(-c2cccs2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is OTONITHLMUWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2S2/c1-34(17-24-19-39-20-33-24)16-22-14-21(27-6-3-13-40-27)7-8-26(22)38-18-28(37)36-11-9-35(10-12-36)25-5-2-4-23(15-25)29(30,31)32/h2-8,13-15,19-20H,9-12,16-18H2,1H3.
What are the key properties of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 586.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45228393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).