N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

C25H29N3O3S — CID 16533166

IUPACN-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1cc(C)cc(C)c1
InChIInChI=1S/C25H29N3O3S/c1-5-6-11-26-23(29)16-32-25-27-22(15-19-7-9-21(31-4)10-8-19)24(30)28(25)20-13-17(2)12-18(3)14-20/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,26,29)/b22-15-
InChIKeyMMGWKZKLEBLTNR-JCMHNJIXSA-N
MW451.59 g/mol
LogP4.71
Rot. Bonds8

About N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 16533166) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID16533166
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1cc(C)cc(C)c1
InChIInChI=1S/C25H29N3O3S/c1-5-6-11-26-23(29)16-32-25-27-22(15-19-7-9-21(31-4)10-8-19)24(30)28(25)20-13-17(2)12-18(3)14-20/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,26,29)/b22-15-
InChIKeyMMGWKZKLEBLTNR-JCMHNJIXSA-N
XLogP4.71
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 16533166) is N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is CCCCNC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1cc(C)cc(C)c1.
What is the InChIKey of N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is MMGWKZKLEBLTNR-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-5-6-11-26-23(29)16-32-25-27-22(15-19-7-9-21(31-4)10-8-19)24(30)28(25)20-13-17(2)12-18(3)14-20/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,26,29)/b22-15-.
What are the key properties of N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 451.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 16533166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).