[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone

C30H34N2O2S — CID 174534482

IUPAC[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone
SMILESC=CC(NCC(C)N1CCOC(c2ccc(SC)cc2)C1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C30H34N2O2S/c1-4-28(26-12-8-9-13-27(26)30(33)24-10-6-5-7-11-24)31-20-22(2)32-18-19-34-29(21-32)23-14-16-25(35-3)17-15-23/h4-17,22,28-29,31H,1,18-21H2,2-3H3
InChIKeyJJLZLIYRDLWQMI-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.92
Rot. Bonds10

About [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone

[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone (PubChem CID 174534482) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone
PubChem CID174534482
Molecular FormulaC30H34N2O2S
Molecular Weight486.68 g/mol
Exact Mass486.23
IUPAC Name[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone
SMILESC=CC(NCC(C)N1CCOC(c2ccc(SC)cc2)C1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C30H34N2O2S/c1-4-28(26-12-8-9-13-27(26)30(33)24-10-6-5-7-11-24)31-20-22(2)32-18-19-34-29(21-32)23-14-16-25(35-3)17-15-23/h4-17,22,28-29,31H,1,18-21H2,2-3H3
InChIKeyJJLZLIYRDLWQMI-UHFFFAOYSA-N
XLogP5.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one
CID 175007178
4-[2-(2-phenylmorpholin-4-yl)propyl]phenol
CID 44589190
(4-fluorophenyl)-[2-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]methanone
CID 42949392
(2S)-4-[(2R)-4-phenylsulfanylbutan-2-yl]morpholine-2-carboxamide
CID 97236505
2-[4-[(2S)-4-[(1R)-1-phenylethyl]morpholin-2-yl]anilino]acetamide
CID 66703979
(2S)-2-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine
CID 67352997
(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]propanoic acid
CID 125130202
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047
(4-methylphenyl)-[2-[(2R)-2-phenylmorpholine-4-carbonyl]phenyl]methanone
CID 35271482
morpholin-4-yl-[4-[(2S)-4-[(1R)-1-phenylethyl]morpholin-2-yl]phenyl]methanone
CID 66594396
[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24726715
N-[4-[2-(4-fluorophenyl)morpholin-4-yl]-4-oxobutan-2-yl]benzamide
CID 46579437

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone (CID 174534482) is [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone is C=CC(NCC(C)N1CCOC(c2ccc(SC)cc2)C1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone?
The InChIKey is JJLZLIYRDLWQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-4-28(26-12-8-9-13-27(26)30(33)24-10-6-5-7-11-24)31-20-22(2)32-18-19-34-29(21-32)23-14-16-25(35-3)17-15-23/h4-17,22,28-29,31H,1,18-21H2,2-3H3.
What are the key properties of [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone?
[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone has a molecular weight of 486.68 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone is sourced from PubChem (CID 174534482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).