N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C23H27NO3S — CID 171137086

IUPACN-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(C=CC(=O)NCC(O)(c2ccccc2)C2CCOCC2)cc1
InChIInChI=1S/C23H27NO3S/c1-28-21-10-7-18(8-11-21)9-12-22(25)24-17-23(26,19-5-3-2-4-6-19)20-13-15-27-16-14-20/h2-12,20,26H,13-17H2,1H3,(H,24,25)
InChIKeyRGHTWWOTHDSVSE-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.85
Rot. Bonds7

About N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 171137086) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID171137086
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC NameN-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(C=CC(=O)NCC(O)(c2ccccc2)C2CCOCC2)cc1
InChIInChI=1S/C23H27NO3S/c1-28-21-10-7-18(8-11-21)9-12-22(25)24-17-23(26,19-5-3-2-4-6-19)20-13-15-27-16-14-20/h2-12,20,26H,13-17H2,1H3,(H,24,25)
InChIKeyRGHTWWOTHDSVSE-UHFFFAOYSA-N
XLogP3.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 171137086) is N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(C=CC(=O)NCC(O)(c2ccccc2)C2CCOCC2)cc1.
What is the InChIKey of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is RGHTWWOTHDSVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-28-21-10-7-18(8-11-21)9-12-22(25)24-17-23(26,19-5-3-2-4-6-19)20-13-15-27-16-14-20/h2-12,20,26H,13-17H2,1H3,(H,24,25).
What are the key properties of N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 397.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 171137086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).