(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide

C22H26N2O2S — CID 86935370

IUPAC(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2ccc(C(C)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-17(24-13-15-26-16-14-24)19-6-8-20(9-7-19)23-22(25)12-5-18-3-10-21(27-2)11-4-18/h3-12,17H,13-16H2,1-2H3,(H,23,25)/b12-5+
InChIKeyPBIHJVJGCZXZJU-LFYBBSHMSA-N
MW382.53 g/mol
LogP4.45
Rot. Bonds6

About (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide

(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide (PubChem CID 86935370) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide
PubChem CID86935370
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2ccc(C(C)N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H26N2O2S/c1-17(24-13-15-26-16-14-24)19-6-8-20(9-7-19)23-22(25)12-5-18-3-10-21(27-2)11-4-18/h3-12,17H,13-16H2,1-2H3,(H,23,25)/b12-5+
InChIKeyPBIHJVJGCZXZJU-LFYBBSHMSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
(2R)-2-amino-N-[4-(1-morpholin-4-ylethyl)phenyl]propanamide
CID 119878404
methyl 2-morpholin-4-yl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 7329194
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
2-amino-2-methyl-N-[4-(1-morpholin-4-ylethyl)phenyl]propanamide
CID 119878378
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 878244
N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
CID 35736991
(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
(E)-N-(2-morpholin-4-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1291388
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide (CID 86935370) is (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2ccc(C(C)N3CCOCC3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The InChIKey is PBIHJVJGCZXZJU-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17(24-13-15-26-16-14-24)19-6-8-20(9-7-19)23-22(25)12-5-18-3-10-21(27-2)11-4-18/h3-12,17H,13-16H2,1-2H3,(H,23,25)/b12-5+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide?
(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide has a molecular weight of 382.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).