(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one

C20H27N3O5S — CID 162745804

IUPAC(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)CC1CN(c2ccc(C3CN(C(=O)CC[C@@H]4COC(=O)N4)C3)cc2)C1
InChIInChI=1S/C20H27N3O5S/c1-29(26,27)13-14-8-22(9-14)18-5-2-15(3-6-18)16-10-23(11-16)19(24)7-4-17-12-28-20(25)21-17/h2-3,5-6,14,16-17H,4,7-13H2,1H3,(H,21,25)/t17-/m1/s1
InChIKeyXSAGVSKRGAPOAD-QGZVFWFLSA-N
MW421.52 g/mol
LogP0.98
Rot. Bonds7

About (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one

(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one (PubChem CID 162745804) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
PubChem CID162745804
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)CC1CN(c2ccc(C3CN(C(=O)CC[C@@H]4COC(=O)N4)C3)cc2)C1
InChIInChI=1S/C20H27N3O5S/c1-29(26,27)13-14-8-22(9-14)18-5-2-15(3-6-18)16-10-23(11-16)19(24)7-4-17-12-28-20(25)21-17/h2-3,5-6,14,16-17H,4,7-13H2,1H3,(H,21,25)/t17-/m1/s1
InChIKeyXSAGVSKRGAPOAD-QGZVFWFLSA-N
XLogP0.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[3-[3-[4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745753
(4S)-4-[3-oxo-3-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745538
(4R)-4-[3-oxo-3-[3-[4-(N-phenylanilino)phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745729
4-[3-oxo-3-[3-(6-spiro[3.3]heptan-2-yl-3-pyridinyl)azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745535
(4R)-4-[3-[3-[3-fluoro-4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162746007
(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162746090
(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165062437
2-[[2-[3-[(4R)-2-oxo-1,3-oxazolidin-4-yl]propanoyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzenesulfonamide
CID 162746102
(4R)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]-1,3-oxazolidin-2-one
CID 162745930
5-[3-oxo-3-[3-[4-(1,2,2-trifluoroethyl)phenyl]azetidin-1-yl]propyl]pyrrolidin-2-one
CID 175404076
(4S)-4-[3-oxo-3-[3-[4-[3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]propyl]oxolan-2-one
CID 164953510
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one (CID 162745804) is (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one is CS(=O)(=O)CC1CN(c2ccc(C3CN(C(=O)CC[C@@H]4COC(=O)N4)C3)cc2)C1.
What is the InChIKey of (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
The InChIKey is XSAGVSKRGAPOAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-29(26,27)13-14-8-22(9-14)18-5-2-15(3-6-18)16-10-23(11-16)19(24)7-4-17-12-28-20(25)21-17/h2-3,5-6,14,16-17H,4,7-13H2,1H3,(H,21,25)/t17-/m1/s1.
What are the key properties of (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one?
(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).