3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

C27H24F6N4O3S — CID 11556182

IUPAC3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESCOc1cc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H24F6N4O3S/c1-39-22-13-17(14-23-24(38)35-25(41-23)37-11-9-36(10-12-37)8-2-7-34)3-6-21(22)40-16-18-4-5-19(26(28,29)30)15-20(18)27(31,32)33/h3-6,13-15H,2,8-12,16H2,1H3/b23-14-
InChIKeyBAMDULPKGLKAJH-UCQKPKSFSA-N
MW598.57 g/mol
LogP5.81
Rot. Bonds7

About 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 11556182) has the molecular formula C27H24F6N4O3S and a molecular weight of 598.57 g/mol. Its IUPAC name is 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
PubChem CID11556182
Molecular FormulaC27H24F6N4O3S
Molecular Weight598.57 g/mol
Exact Mass598.15
IUPAC Name3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESCOc1cc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H24F6N4O3S/c1-39-22-13-17(14-23-24(38)35-25(41-23)37-11-9-36(10-12-37)8-2-7-34)3-6-21(22)40-16-18-4-5-19(26(28,29)30)15-20(18)27(31,32)33/h3-6,13-15H,2,8-12,16H2,1H3/b23-14-
InChIKeyBAMDULPKGLKAJH-UCQKPKSFSA-N
XLogP5.81
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 11556182) is 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is COc1cc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The InChIKey is BAMDULPKGLKAJH-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H24F6N4O3S/c1-39-22-13-17(14-23-24(38)35-25(41-23)37-11-9-36(10-12-37)8-2-7-34)3-6-21(22)40-16-18-4-5-19(26(28,29)30)15-20(18)27(31,32)33/h3-6,13-15H,2,8-12,16H2,1H3/b23-14-.
What are the key properties of 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 598.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 11556182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).