1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione

C24H34N2O5S — CID 148929930

IUPAC1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(C)COc1cccc(C2(CS(=O)(=O)CC/C=C/CN3CCC(=O)NC3=O)CC2)c1
InChIInChI=1S/C24H34N2O5S/c1-23(2,3)17-31-20-9-7-8-19(16-20)24(11-12-24)18-32(29,30)15-6-4-5-13-26-14-10-21(27)25-22(26)28/h4-5,7-9,16H,6,10-15,17-18H2,1-3H3,(H,25,27,28)/b5-4+
InChIKeyPLSXSIFABFEYLA-SNAWJCMRSA-N
MW462.61 g/mol
LogP3.45
Rot. Bonds10

About 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione

1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione (PubChem CID 148929930) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione
PubChem CID148929930
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione
SMILESCC(C)(C)COc1cccc(C2(CS(=O)(=O)CC/C=C/CN3CCC(=O)NC3=O)CC2)c1
InChIInChI=1S/C24H34N2O5S/c1-23(2,3)17-31-20-9-7-8-19(16-20)24(11-12-24)18-32(29,30)15-6-4-5-13-26-14-10-21(27)25-22(26)28/h4-5,7-9,16H,6,10-15,17-18H2,1-3H3,(H,25,27,28)/b5-4+
InChIKeyPLSXSIFABFEYLA-SNAWJCMRSA-N
XLogP3.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]imidazolidine-2,4-dione
CID 146724482
1-[5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
CID 148834084
1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 145227565
1-[(E)-5-[[1-[3-(cyclobutylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[3-(cyclobutylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[3-(cyclopentylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[4-fluoro-3-(2-fluoropropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
CID 158410233
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 147856409
[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene
CID 158647158
1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione
CID 158986310
1-[2-[2-[[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]methylsulfonyl]ethoxy]ethyl]imidazolidine-2,4-dione
CID 149326845
1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
CID 134559070
(5S)-1-[(E)-5-[[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-5-methylimidazolidine-2,4-dione
CID 147645498
1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
CID 148703452

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione (CID 148929930) is 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione is CC(C)(C)COc1cccc(C2(CS(=O)(=O)CC/C=C/CN3CCC(=O)NC3=O)CC2)c1.
What is the InChIKey of 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is PLSXSIFABFEYLA-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-23(2,3)17-31-20-9-7-8-19(16-20)24(11-12-24)18-32(29,30)15-6-4-5-13-26-14-10-21(27)25-22(26)28/h4-5,7-9,16H,6,10-15,17-18H2,1-3H3,(H,25,27,28)/b5-4+.
What are the key properties of 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione?
1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 462.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 148929930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).