1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one

C25H29N3O2S — CID 67920634

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C[C@@H](C)O1
InChIInChI=1S/C25H29N3O2S/c1-18-16-28(17-19(2)30-18)22(29)14-9-15-31-25-26-23(20-10-5-3-6-11-20)24(27-25)21-12-7-4-8-13-21/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyKWFUZLNQFSMHPF-RTBURBONSA-N
MW435.59 g/mol
LogP5.25
Rot. Bonds7

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one (PubChem CID 67920634) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
PubChem CID67920634
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C[C@@H](C)O1
InChIInChI=1S/C25H29N3O2S/c1-18-16-28(17-19(2)30-18)22(29)14-9-15-31-25-26-23(20-10-5-3-6-11-20)24(27-25)21-12-7-4-8-13-21/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyKWFUZLNQFSMHPF-RTBURBONSA-N
XLogP5.25
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one (CID 67920634) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one is C[C@@H]1CN(C(=O)CCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
The InChIKey is KWFUZLNQFSMHPF-RTBURBONSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-18-16-28(17-19(2)30-18)22(29)14-9-15-31-25-26-23(20-10-5-3-6-11-20)24(27-25)21-12-7-4-8-13-21/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H,26,27)/t18-,19-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one has a molecular weight of 435.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 67920634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).