2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C25H28N4O3S — CID 17392830

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-2-29-21(19-8-9-22-23(16-19)32-15-14-31-22)17-26-25(29)33-18-24(30)28-12-10-27(11-13-28)20-6-4-3-5-7-20/h3-9,16-17H,2,10-15,18H2,1H3
InChIKeyNPPJXBHURUFQPG-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.78
Rot. Bonds6

About 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 17392830) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID17392830
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-2-29-21(19-8-9-22-23(16-19)32-15-14-31-22)17-26-25(29)33-18-24(30)28-12-10-27(11-13-28)20-6-4-3-5-7-20/h3-9,16-17H,2,10-15,18H2,1H3
InChIKeyNPPJXBHURUFQPG-UHFFFAOYSA-N
XLogP3.78
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 30989759
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 18193871
(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41030202
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18569104
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 46815076
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
CID 55574764
1-(azepan-1-yl)-2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53097512
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
CID 56529245
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 8005625
(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
CID 94819417

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 17392830) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is NPPJXBHURUFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-29-21(19-8-9-22-23(16-19)32-15-14-31-22)17-26-25(29)33-18-24(30)28-12-10-27(11-13-28)20-6-4-3-5-7-20/h3-9,16-17H,2,10-15,18H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 464.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17392830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).