1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione

C27H31N3O2S — CID 67903640

IUPAC1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione
SMILESCc1ccc(-c2nc(SCCCN3C(=O)CCC(C)(C)C3=O)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H31N3O2S/c1-18-6-10-20(11-7-18)23-24(21-12-8-19(2)9-13-21)29-26(28-23)33-17-5-16-30-22(31)14-15-27(3,4)25(30)32/h6-13H,5,14-17H2,1-4H3,(H,28,29)
InChIKeyFRWGRLZDZSUXTO-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.02
Rot. Bonds7

About 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione

1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione (PubChem CID 67903640) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione
PubChem CID67903640
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione
SMILESCc1ccc(-c2nc(SCCCN3C(=O)CCC(C)(C)C3=O)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H31N3O2S/c1-18-6-10-20(11-7-18)23-24(21-12-8-19(2)9-13-21)29-26(28-23)33-17-5-16-30-22(31)14-15-27(3,4)25(30)32/h6-13H,5,14-17H2,1-4H3,(H,28,29)
InChIKeyFRWGRLZDZSUXTO-UHFFFAOYSA-N
XLogP6.02
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione (CID 67903640) is 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione is Cc1ccc(-c2nc(SCCCN3C(=O)CCC(C)(C)C3=O)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione?
The InChIKey is FRWGRLZDZSUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18-6-10-20(11-7-18)23-24(21-12-8-19(2)9-13-21)29-26(28-23)33-17-5-16-30-22(31)14-15-27(3,4)25(30)32/h6-13H,5,14-17H2,1-4H3,(H,28,29).
What are the key properties of 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione?
1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione has a molecular weight of 461.63 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3,3-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 67903640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).