[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone

C19H28N2O4S — CID 166623832

IUPAC[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
SMILESCC(CS(C)(=O)=O)N1CC(Cc2ccccc2)(C(=O)N2CCOCC2)C1
InChIInChI=1S/C19H28N2O4S/c1-16(13-26(2,23)24)21-14-19(15-21,12-17-6-4-3-5-7-17)18(22)20-8-10-25-11-9-20/h3-7,16H,8-15H2,1-2H3
InChIKeyDWNYIMTUNPPZBV-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.82
Rot. Bonds6

About [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone

[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 166623832) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
PubChem CID166623832
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
SMILESCC(CS(C)(=O)=O)N1CC(Cc2ccccc2)(C(=O)N2CCOCC2)C1
InChIInChI=1S/C19H28N2O4S/c1-16(13-26(2,23)24)21-14-19(15-21,12-17-6-4-3-5-7-17)18(22)20-8-10-25-11-9-20/h3-7,16H,8-15H2,1-2H3
InChIKeyDWNYIMTUNPPZBV-UHFFFAOYSA-N
XLogP0.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 92551617
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylcyclopropyl)methanone;hydrochloride
CID 119519935
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
4-[(2R)-1-phenylpropan-2-yl]morpholine
CID 71110957
ethyl 2-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanoate
CID 54545001
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 22741766
(1-benzylcyclopropyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563003
(4-benzyloxan-4-yl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110148797
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]oxy-3-phenylpropanoic acid
CID 19753755
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone (CID 166623832) is [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone is CC(CS(C)(=O)=O)N1CC(Cc2ccccc2)(C(=O)N2CCOCC2)C1.
What is the InChIKey of [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is DWNYIMTUNPPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-16(13-26(2,23)24)21-14-19(15-21,12-17-6-4-3-5-7-17)18(22)20-8-10-25-11-9-20/h3-7,16H,8-15H2,1-2H3.
What are the key properties of [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone?
[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 380.51 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 166623832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).