1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone

C24H26N4O2S — CID 39757846

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCc1cccc(-n2ccnc2SCC(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C24H26N4O2S/c1-18-7-6-10-21(19(18)2)28-12-11-25-24(28)31-17-22(29)26-13-15-27(16-14-26)23(30)20-8-4-3-5-9-20/h3-12H,13-17H2,1-2H3
InChIKeyVDLCHDAEDDCJDC-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone

1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 39757846) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID39757846
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCc1cccc(-n2ccnc2SCC(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C24H26N4O2S/c1-18-7-6-10-21(19(18)2)28-12-11-25-24(28)31-17-22(29)26-13-15-27(16-14-26)23(30)20-8-4-3-5-9-20/h3-12H,13-17H2,1-2H3
InChIKeyVDLCHDAEDDCJDC-UHFFFAOYSA-N
XLogP3.57
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41460013
1-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-phenylpiperidine-3-carboxamide
CID 46662453
1-[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39754957
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
CID 56572191
1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
CID 46813112
(2R)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 30777654
methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42918704
1-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 163542444
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 24606123
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 41459961
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190839

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone (CID 39757846) is 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone is Cc1cccc(-n2ccnc2SCC(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is VDLCHDAEDDCJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-18-7-6-10-21(19(18)2)28-12-11-25-24(28)31-17-22(29)26-13-15-27(16-14-26)23(30)20-8-4-3-5-9-20/h3-12H,13-17H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 434.57 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 39757846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).