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

C24H25N3O3S — CID 54146336

IUPAC4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione
SMILESCc1ccc(-c2nc(SCCCN3C(=O)COCC3=O)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25N3O3S/c1-16-4-8-18(9-5-16)22-23(19-10-6-17(2)7-11-19)26-24(25-22)31-13-3-12-27-20(28)14-30-15-21(27)29/h4-11H,3,12-15H2,1-2H3,(H,25,26)
InChIKeyOEQLFTVPYNFMDP-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.23
Rot. Bonds7

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

4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione (PubChem CID 54146336) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione
PubChem CID54146336
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione
SMILESCc1ccc(-c2nc(SCCCN3C(=O)COCC3=O)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25N3O3S/c1-16-4-8-18(9-5-16)22-23(19-10-6-17(2)7-11-19)26-24(25-22)31-13-3-12-27-20(28)14-30-15-21(27)29/h4-11H,3,12-15H2,1-2H3,(H,25,26)
InChIKeyOEQLFTVPYNFMDP-UHFFFAOYSA-N
XLogP4.23
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione?
The IUPAC name of 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione (CID 54146336) is 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione?
The canonical SMILES for 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione is Cc1ccc(-c2nc(SCCCN3C(=O)COCC3=O)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione?
The InChIKey is OEQLFTVPYNFMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-4-8-18(9-5-16)22-23(19-10-6-17(2)7-11-19)26-24(25-22)31-13-3-12-27-20(28)14-30-15-21(27)29/h4-11H,3,12-15H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione?
4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione has a molecular weight of 435.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]morpholine-3,5-dione is sourced from PubChem (CID 54146336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).