N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide

C27H27N3O3S — CID 3273706

IUPACN-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(-c2nc(SCCNC(=O)c3ccc(C)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-18-4-6-21(7-5-18)26(31)28-16-17-34-27-29-24(19-8-12-22(32-2)13-9-19)25(30-27)20-10-14-23(33-3)15-11-20/h4-15H,16-17H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyMSUGDIRAUYIMAC-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.59
Rot. Bonds9

About N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide (PubChem CID 3273706) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide
PubChem CID3273706
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(-c2nc(SCCNC(=O)c3ccc(C)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-18-4-6-21(7-5-18)26(31)28-16-17-34-27-29-24(19-8-12-22(32-2)13-9-19)25(30-27)20-10-14-23(33-3)15-11-20/h4-15H,16-17H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyMSUGDIRAUYIMAC-UHFFFAOYSA-N
XLogP5.59
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide
CID 5013327
N-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-4-butylbenzamide
CID 42725781
N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide
CID 21104898
N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide
CID 69443523
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 69444262
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
4-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23804200
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide
CID 23889215
4-butoxy-N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575399
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23861401
4,5-bis(4-methoxyphenyl)-2-(4-methylphenyl)sulfanyl-1H-imidazole
CID 12832321
1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4559601

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide (CID 3273706) is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide is COc1ccc(-c2nc(SCCNC(=O)c3ccc(C)cc3)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide?
The InChIKey is MSUGDIRAUYIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18-4-6-21(7-5-18)26(31)28-16-17-34-27-29-24(19-8-12-22(32-2)13-9-19)25(30-27)20-10-14-23(33-3)15-11-20/h4-15H,16-17H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide?
N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 3273706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).