3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one

C24H28N2O4S — CID 166196585

IUPAC3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
SMILESO=C(CCSCCC(=O)N1CC(Oc2ccccc2)C1)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C24H28N2O4S/c27-23(25-15-21(16-25)29-19-7-3-1-4-8-19)11-13-31-14-12-24(28)26-17-22(18-26)30-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2
InChIKeyVSCBTTGMHCWSHA-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.08
Rot. Bonds10

About 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one

3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one (PubChem CID 166196585) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
PubChem CID166196585
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
SMILESO=C(CCSCCC(=O)N1CC(Oc2ccccc2)C1)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C24H28N2O4S/c27-23(25-15-21(16-25)29-19-7-3-1-4-8-19)11-13-31-14-12-24(28)26-17-22(18-26)30-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2
InChIKeyVSCBTTGMHCWSHA-UHFFFAOYSA-N
XLogP3.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
CID 90652343
2-phenoxy-1-(3-pyridin-4-yloxyazetidin-1-yl)ethanone
CID 154884068
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
CID 70781209
2-(oxolan-2-yl)-1-(3-phenoxyazetidin-1-yl)ethanone
CID 141336807
3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
CID 122250433
4-bromo-1-(3-pyridin-3-yloxyazetidin-1-yl)butan-1-one
CID 110208407
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
CID 90652097
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
1-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-imidazol-1-ylpropan-1-one
CID 110134842
1-[3-(4-benzylphenoxy)pyrrolidin-1-yl]-3-hydroxypropan-1-one
CID 142479915
3-(4-methoxyphenyl)-1-(3-phenoxypiperidin-1-yl)propan-1-one
CID 110605422

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one (CID 166196585) is 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one is O=C(CCSCCC(=O)N1CC(Oc2ccccc2)C1)N1CC(Oc2ccccc2)C1.
What is the InChIKey of 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one?
The InChIKey is VSCBTTGMHCWSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c27-23(25-15-21(16-25)29-19-7-3-1-4-8-19)11-13-31-14-12-24(28)26-17-22(18-26)30-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2.
What are the key properties of 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one?
3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one has a molecular weight of 440.57 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 166196585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).