N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide

C25H21N3O3S — CID 20852129

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C25H21N3O3S/c1-16-7-9-18(10-8-16)24-27-23(17-5-3-2-4-6-17)25(28-24)32-14-22(29)26-19-11-12-20-21(13-19)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyVCCCHOMNOXTCNQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.51
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 20852129) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
PubChem CID20852129
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C25H21N3O3S/c1-16-7-9-18(10-8-16)24-27-23(17-5-3-2-4-6-17)25(28-24)32-14-22(29)26-19-11-12-20-21(13-19)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyVCCCHOMNOXTCNQ-UHFFFAOYSA-N
XLogP5.51
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852143
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852132
N-(3,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852122
2-[[2-(4-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2134650
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 15990329
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 1155973
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858768
N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1138708
N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (CID 20852129) is N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The InChIKey is VCCCHOMNOXTCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16-7-9-18(10-8-16)24-27-23(17-5-3-2-4-6-17)25(28-24)32-14-22(29)26-19-11-12-20-21(13-19)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 20852129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).