4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C25H21F3N4O4S — CID 69271041

IUPAC4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(N3CCN(C(C)=O)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O4S/c1-15(33)31-7-9-32(10-8-31)24-30-23(34)22(37-24)13-16-3-6-20(21(12-16)35-2)36-19-5-4-17(14-29)11-18(19)25(26,27)28/h3-6,11-13H,7-10H2,1-2H3
InChIKeySSHLQHITBQZEJK-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.51
Rot. Bonds4

About 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 69271041) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID69271041
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(N3CCN(C(C)=O)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O4S/c1-15(33)31-7-9-32(10-8-31)24-30-23(34)22(37-24)13-16-3-6-20(21(12-16)35-2)36-19-5-4-17(14-29)11-18(19)25(26,27)28/h3-6,11-13H,7-10H2,1-2H3
InChIKeySSHLQHITBQZEJK-UHFFFAOYSA-N
XLogP4.51
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.51
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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Related Compounds

1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 69041527
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 145473265
4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 69269694
4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 69043585
4-[4-[(E)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 69046413
2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 118881658
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
4-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 173132538
4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387774
4-[4-[(Z)-[2,4-dioxo-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009360
4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25116811
N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide
CID 136653311

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 69271041) is 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2SC(N3CCN(C(C)=O)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is SSHLQHITBQZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-15(33)31-7-9-32(10-8-31)24-30-23(34)22(37-24)13-16-3-6-20(21(12-16)35-2)36-19-5-4-17(14-29)11-18(19)25(26,27)28/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 530.53 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69271041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).