2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide

C23H20N4O3S — CID 4710730

IUPAC2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1ccccc1OCC(=O)Nc1nccs1)c1ccccc1
InChIInChI=1S/C23H20N4O3S/c1-16(17-7-3-2-4-8-17)26-22(29)19(14-24)13-18-9-5-6-10-20(18)30-15-21(28)27-23-25-11-12-31-23/h2-13,16H,15H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyUFNSOLIUNYYXDA-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.94
Rot. Bonds8

About 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide

2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide (PubChem CID 4710730) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
PubChem CID4710730
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1ccccc1OCC(=O)Nc1nccs1)c1ccccc1
InChIInChI=1S/C23H20N4O3S/c1-16(17-7-3-2-4-8-17)26-22(29)19(14-24)13-18-9-5-6-10-20(18)30-15-21(28)27-23-25-11-12-31-23/h2-13,16H,15H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyUFNSOLIUNYYXDA-UHFFFAOYSA-N
XLogP3.94
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 6197272
(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 40646479
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239185
(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251007
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248155
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(Z)-2-cyano-3-[2-(naphthalen-2-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126240219
(E)-2-cyano-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714162
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide (CID 4710730) is 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)C(C#N)=Cc1ccccc1OCC(=O)Nc1nccs1)c1ccccc1.
What is the InChIKey of 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is UFNSOLIUNYYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-16(17-7-3-2-4-8-17)26-22(29)19(14-24)13-18-9-5-6-10-20(18)30-15-21(28)27-23-25-11-12-31-23/h2-13,16H,15H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 432.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 4710730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).