3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one

C18H23N3O2S — CID 71898701

IUPAC3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
SMILESCC(C)C(Sc1ncc(-c2ccccc2)[nH]1)C(=O)N1CCOCC1
InChIInChI=1S/C18H23N3O2S/c1-13(2)16(17(22)21-8-10-23-11-9-21)24-18-19-12-15(20-18)14-6-4-3-5-7-14/h3-7,12-13,16H,8-11H2,1-2H3,(H,19,20)
InChIKeyDALCRPZYBMPJJT-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.05
Rot. Bonds5

About 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one

3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one (PubChem CID 71898701) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
PubChem CID71898701
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
SMILESCC(C)C(Sc1ncc(-c2ccccc2)[nH]1)C(=O)N1CCOCC1
InChIInChI=1S/C18H23N3O2S/c1-13(2)16(17(22)21-8-10-23-11-9-21)24-18-19-12-15(20-18)14-6-4-3-5-7-14/h3-7,12-13,16H,8-11H2,1-2H3,(H,19,20)
InChIKeyDALCRPZYBMPJJT-UHFFFAOYSA-N
XLogP3.05
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
The IUPAC name of 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one (CID 71898701) is 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
The canonical SMILES for 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one is CC(C)C(Sc1ncc(-c2ccccc2)[nH]1)C(=O)N1CCOCC1.
What is the InChIKey of 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
The InChIKey is DALCRPZYBMPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13(2)16(17(22)21-8-10-23-11-9-21)24-18-19-12-15(20-18)14-6-4-3-5-7-14/h3-7,12-13,16H,8-11H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one?
3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one has a molecular weight of 345.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 71898701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).