N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide

C25H23N3O3S — CID 1097555

IUPACN-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCOCC1)=C(/Sc1ccccn1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O3S/c29-24(20-11-5-2-6-12-20)27-22(25(30)28-15-17-31-18-16-28)23(19-9-3-1-4-10-19)32-21-13-7-8-14-26-21/h1-14H,15-18H2,(H,27,29)/b23-22+
InChIKeyVRFRWYRQQJQMST-GHVJWSGMSA-N
MW445.54 g/mol
LogP3.83
Rot. Bonds6

About N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide

N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide (PubChem CID 1097555) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide
PubChem CID1097555
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide
SMILESO=C(N/C(C(=O)N1CCOCC1)=C(/Sc1ccccn1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N3O3S/c29-24(20-11-5-2-6-12-20)27-22(25(30)28-15-17-31-18-16-28)23(19-9-3-1-4-10-19)32-21-13-7-8-14-26-21/h1-14H,15-18H2,(H,27,29)/b23-22+
InChIKeyVRFRWYRQQJQMST-GHVJWSGMSA-N
XLogP3.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide (CID 1097555) is N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide is O=C(N/C(C(=O)N1CCOCC1)=C(/Sc1ccccn1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
The InChIKey is VRFRWYRQQJQMST-GHVJWSGMSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-24(20-11-5-2-6-12-20)27-22(25(30)28-15-17-31-18-16-28)23(19-9-3-1-4-10-19)32-21-13-7-8-14-26-21/h1-14H,15-18H2,(H,27,29)/b23-22+.
What are the key properties of N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-morpholin-4-yl-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1097555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).