(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C25H30N2O3S — CID 19541482

IUPAC(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1CN1CCSCC1
InChIInChI=1S/C25H30N2O3S/c1-29-25-9-3-20(18-22(25)19-26-12-16-31-17-13-26)2-8-24(28)21-4-6-23(7-5-21)27-10-14-30-15-11-27/h2-9,18H,10-17,19H2,1H3/b8-2+
InChIKeyQDUXIIFPKPUSBD-KRXBUXKQSA-N
MW438.59 g/mol
LogP3.98
Rot. Bonds7

About (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 19541482) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID19541482
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1CN1CCSCC1
InChIInChI=1S/C25H30N2O3S/c1-29-25-9-3-20(18-22(25)19-26-12-16-31-17-13-26)2-8-24(28)21-4-6-23(7-5-21)27-10-14-30-15-11-27/h2-9,18H,10-17,19H2,1H3/b8-2+
InChIKeyQDUXIIFPKPUSBD-KRXBUXKQSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19569735
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543154
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541448
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544447
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560834
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567517
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 19541482) is (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1CN1CCSCC1.
What is the InChIKey of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is QDUXIIFPKPUSBD-KRXBUXKQSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-29-25-9-3-20(18-22(25)19-26-12-16-31-17-13-26)2-8-24(28)21-4-6-23(7-5-21)27-10-14-30-15-11-27/h2-9,18H,10-17,19H2,1H3/b8-2+.
What are the key properties of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 438.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).