4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one

C26H31N3OS — CID 170246190

IUPAC4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one
SMILESCc1ccc(-c2nc(SCCCC(=O)N3CCCCC3)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H31N3OS/c1-19-8-12-21(13-9-19)24-25(22-14-10-20(2)11-15-22)28-26(27-24)31-18-6-7-23(30)29-16-4-3-5-17-29/h8-15H,3-7,16-18H2,1-2H3,(H,27,28)
InChIKeyLITITBFCIJEEMN-UHFFFAOYSA-N
MW433.62 g/mol
LogP6.25
Rot. Bonds7

About 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one

4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one (PubChem CID 170246190) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one
PubChem CID170246190
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one
SMILESCc1ccc(-c2nc(SCCCC(=O)N3CCCCC3)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H31N3OS/c1-19-8-12-21(13-9-19)24-25(22-14-10-20(2)11-15-22)28-26(27-24)31-18-6-7-23(30)29-16-4-3-5-17-29/h8-15H,3-7,16-18H2,1-2H3,(H,27,28)
InChIKeyLITITBFCIJEEMN-UHFFFAOYSA-N
XLogP6.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one with MolForge

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Related Compounds

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
CID 67920634
4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione
CID 54146336
N-(4,6-dimethyl-2-pyridinyl)-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butanamide
CID 54116135
1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione
CID 67903640
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23775094
methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 4858694
4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one
CID 3300627
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
CID 9117203
N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-methylbenzamide
CID 3273706
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
3-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1-piperidin-1-ylpropan-1-one
CID 53033057
4-[4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butyl]morpholine
CID 154445792

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one (CID 170246190) is 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one is Cc1ccc(-c2nc(SCCCC(=O)N3CCCCC3)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one?
The InChIKey is LITITBFCIJEEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-8-12-21(13-9-19)24-25(22-14-10-20(2)11-15-22)28-26(27-24)31-18-6-7-23(30)29-16-4-3-5-17-29/h8-15H,3-7,16-18H2,1-2H3,(H,27,28).
What are the key properties of 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one?
4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one has a molecular weight of 433.62 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 170246190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).