N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide

C28H27N3O5S — CID 23970318

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C28H27N3O5S/c1-4-24(27(32)29-19-9-14-22-23(15-19)36-16-35-22)37-28-30-25(17-5-10-20(33-2)11-6-17)26(31-28)18-7-12-21(34-3)13-8-18/h5-15,24H,4,16H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyKZFXZLDJEAFLMK-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.00
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide

N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide (PubChem CID 23970318) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
PubChem CID23970318
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C28H27N3O5S/c1-4-24(27(32)29-19-9-14-22-23(15-19)36-16-35-22)37-28-30-25(17-5-10-20(33-2)11-6-17)26(31-28)18-7-12-21(34-3)13-8-18/h5-15,24H,4,16H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyKZFXZLDJEAFLMK-UHFFFAOYSA-N
XLogP6.00
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide with MolForge

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Related Compounds

2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23914464
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25043711
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-pyridin-3-ylbutanamide
CID 23886331
N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23742388
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
CID 23859712
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852132
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23886348
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23775094
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-(3,5-dimethoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 23970510
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)butanamide
CID 23743126

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide (CID 23970318) is N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide is CCC(Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide?
The InChIKey is KZFXZLDJEAFLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-4-24(27(32)29-19-9-14-22-23(15-19)36-16-35-22)37-28-30-25(17-5-10-20(33-2)11-6-17)26(31-28)18-7-12-21(34-3)13-8-18/h5-15,24H,4,16H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide?
N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide has a molecular weight of 517.61 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 23970318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).