N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

C24H25F2N3O4S — CID 2126935

IUPACN-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H25F2N3O4S/c1-3-4-13-27-21(30)15-34-24-28-20(14-16-5-9-18(32-2)10-6-16)22(31)29(24)17-7-11-19(12-8-17)33-23(25)26/h5-12,14,23H,3-4,13,15H2,1-2H3,(H,27,30)/b20-14-
InChIKeyMREYKIKFYLBEQT-ZHZULCJRSA-N
MW489.54 g/mol
LogP4.69
Rot. Bonds10

About N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 2126935) has the molecular formula C24H25F2N3O4S and a molecular weight of 489.54 g/mol. Its IUPAC name is N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID2126935
Molecular FormulaC24H25F2N3O4S
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC NameN-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H25F2N3O4S/c1-3-4-13-27-21(30)15-34-24-28-20(14-16-5-9-18(32-2)10-6-16)22(31)29(24)17-7-11-19(12-8-17)33-23(25)26/h5-12,14,23H,3-4,13,15H2,1-2H3,(H,27,30)/b20-14-
InChIKeyMREYKIKFYLBEQT-ZHZULCJRSA-N
XLogP4.69
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 2126935) is N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is CCCCNC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccc(OC(F)F)cc1.
What is the InChIKey of N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is MREYKIKFYLBEQT-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H25F2N3O4S/c1-3-4-13-27-21(30)15-34-24-28-20(14-16-5-9-18(32-2)10-6-16)22(31)29(24)17-7-11-19(12-8-17)33-23(25)26/h5-12,14,23H,3-4,13,15H2,1-2H3,(H,27,30)/b20-14-.
What are the key properties of N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 489.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 2126935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).