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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Related Compounds

(5Z)-5-(4-methoxybenzylidene)-3-(2-methoxyphenyl)-2-(methylthio)-3,5-dihydro-4H-imidazol-4-one
CID 16193804
2-{[4-hydroxy-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
(5Z)-5-benzylidene-2-(ethylthio)-3-(4-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-one
CID 5850032
4-{[(2E)-3-allyl-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 981927
4-[(3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 988963
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 3623574
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 5845808
N-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632104
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572158
(Z,Z)-2-Isopropylimino-5-(4-methoxy-benzylidene)-3-phenyl-thiazolidin-4-one
CID 46236811
(Z,Z)-5-[4-(3-Dimethylamino-propoxy)-benzylidene]-2-isopropylimino-3-phenylthiazolidin-4-one
CID 46237178
N-(3,5-dimethylphenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135412537

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).