N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C24H24N2O2S — CID 55616514

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)C=Cc2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-19-5-12-23(13-6-19)29-17-16-26-24(27)14-9-20-7-10-22(11-8-20)28-18-21-4-2-3-15-25-21/h2-15H,16-18H2,1H3,(H,26,27)
InChIKeyWIOGXBYPYDHYFO-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.89
Rot. Bonds9

About N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 55616514) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID55616514
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)C=Cc2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-19-5-12-23(13-6-19)29-17-16-26-24(27)14-9-20-7-10-22(11-8-20)28-18-21-4-2-3-15-25-21/h2-15H,16-18H2,1H3,(H,26,27)
InChIKeyWIOGXBYPYDHYFO-UHFFFAOYSA-N
XLogP4.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19175905
(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55771914
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55676181
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2884623

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 55616514) is N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is Cc1ccc(SCCNC(=O)C=Cc2ccc(OCc3ccccn3)cc2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is WIOGXBYPYDHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-19-5-12-23(13-6-19)29-17-16-26-24(27)14-9-20-7-10-22(11-8-20)28-18-21-4-2-3-15-25-21/h2-15H,16-18H2,1H3,(H,26,27).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?
N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 404.54 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55616514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).