N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide

C25H22N4O2S — CID 125117529

IUPACN-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSC1=N/C(=C/c2cccnc2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H22N4O2S/c1-28(17-19-9-4-2-5-10-19)23(30)18-32-25-27-22(15-20-11-8-14-26-16-20)24(31)29(25)21-12-6-3-7-13-21/h2-16H,17-18H2,1H3/b22-15+
InChIKeyGHFWJUOBBXLZAY-PXLXIMEGSA-N
MW442.54 g/mol
LogP4.22
Rot. Bonds6

About N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide

N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide (PubChem CID 125117529) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide
PubChem CID125117529
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSC1=N/C(=C/c2cccnc2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H22N4O2S/c1-28(17-19-9-4-2-5-10-19)23(30)18-32-25-27-22(15-20-11-8-14-26-16-20)24(31)29(25)21-12-6-3-7-13-21/h2-16H,17-18H2,1H3/b22-15+
InChIKeyGHFWJUOBBXLZAY-PXLXIMEGSA-N
XLogP4.22
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
CID 53270271
2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969805
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294079
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
CID 2726690
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
CID 5293429
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
CID 35163914
N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 42966257
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
4-[2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide (CID 125117529) is N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide is CN(Cc1ccccc1)C(=O)CSC1=N/C(=C/c2cccnc2)C(=O)N1c1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
The InChIKey is GHFWJUOBBXLZAY-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-28(17-19-9-4-2-5-10-19)23(30)18-32-25-27-22(15-20-11-8-14-26-16-20)24(31)29(25)21-12-6-3-7-13-21/h2-16H,17-18H2,1H3/b22-15+.
What are the key properties of N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide has a molecular weight of 442.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 125117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).