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

C26H25F3N4O3S — CID 59804132

IUPAC4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N3CCC(N(C)C)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O3S/c1-32(2)18-8-10-33(11-9-18)25-31-24(34)23(37-25)14-16-4-7-21(22(13-16)35-3)36-20-6-5-17(15-30)12-19(20)26(27,28)29/h4-7,12-14,18H,8-11H2,1-3H3/b23-14-
InChIKeyKPJCIBFVVVTYMD-UCQKPKSFSA-N
MW530.57 g/mol
LogP5.37
Rot. Bonds5

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

4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804132) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804132
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N3CCC(N(C)C)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O3S/c1-32(2)18-8-10-33(11-9-18)25-31-24(34)23(37-25)14-16-4-7-21(22(13-16)35-3)36-20-6-5-17(15-30)12-19(20)26(27,28)29/h4-7,12-14,18H,8-11H2,1-3H3/b23-14-
InChIKeyKPJCIBFVVVTYMD-UCQKPKSFSA-N
XLogP5.37
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.37
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 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804132) is 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N3CCC(N(C)C)CC3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KPJCIBFVVVTYMD-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-32(2)18-8-10-33(11-9-18)25-31-24(34)23(37-25)14-16-4-7-21(22(13-16)35-3)36-20-6-5-17(15-30)12-19(20)26(27,28)29/h4-7,12-14,18H,8-11H2,1-3H3/b23-14-.
What are the key properties of 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 530.57 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-[4-(dimethylamino)piperidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).