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

C25H21N3O3S — CID 2134672

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C25H21N3O3S/c1-16-6-5-9-18(12-16)24-27-23(17-7-3-2-4-8-17)25(28-24)32-14-22(29)26-19-10-11-20-21(13-19)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyMHMIMIBQVVEMIJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.51
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 2134672) 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-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
PubChem CID2134672
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C25H21N3O3S/c1-16-6-5-9-18(12-16)24-27-23(17-7-3-2-4-8-17)25(28-24)32-14-22(29)26-19-10-11-20-21(13-19)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyMHMIMIBQVVEMIJ-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (CID 2134672) is N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is Cc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The InChIKey is MHMIMIBQVVEMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16-6-5-9-18(12-16)24-27-23(17-7-3-2-4-8-17)25(28-24)32-14-22(29)26-19-10-11-20-21(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-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-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-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 2134672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).