1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione

C22H33N3O3S — CID 145227565

IUPAC1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
SMILESC[C@@H](NSCC/C=C/CN1CCC(=O)NC1=O)c1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C22H33N3O3S/c1-17(18-9-8-10-19(15-18)28-16-22(2,3)4)24-29-14-7-5-6-12-25-13-11-20(26)23-21(25)27/h5-6,8-10,15,17,24H,7,11-14,16H2,1-4H3,(H,23,26,27)/b6-5+/t17-/m1/s1
InChIKeyQQOPVVBOZFTXRC-FUTAKVPZSA-N
MW419.59 g/mol
LogP4.30
Rot. Bonds10

About 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione

1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione (PubChem CID 145227565) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
PubChem CID145227565
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
SMILESC[C@@H](NSCC/C=C/CN1CCC(=O)NC1=O)c1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C22H33N3O3S/c1-17(18-9-8-10-19(15-18)28-16-22(2,3)4)24-29-14-7-5-6-12-25-13-11-20(26)23-21(25)27/h5-6,8-10,15,17,24H,7,11-14,16H2,1-4H3,(H,23,26,27)/b6-5+/t17-/m1/s1
InChIKeyQQOPVVBOZFTXRC-FUTAKVPZSA-N
XLogP4.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
CID 134559070
1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione
CID 148929930
3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
CID 144663961
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-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]imidazolidine-2,4-dione
CID 146724482
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
CID 135220300
N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide
CID 135378815
1-[5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
CID 148834084
1-[3-[2-(1-phenylethyl)hydrazinyl]propoxymethyl]-1,3-diazinane-2,4-dione
CID 142360260
1-[5-[2-(1-phenylethyl)hydrazinyl]pentyl]-1,3-diazinane-2,4-dione
CID 142360603
1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione
CID 145227371

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione (CID 145227565) is 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione is C[C@@H](NSCC/C=C/CN1CCC(=O)NC1=O)c1cccc(OCC(C)(C)C)c1.
What is the InChIKey of 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is QQOPVVBOZFTXRC-FUTAKVPZSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-17(18-9-8-10-19(15-18)28-16-22(2,3)4)24-29-14-7-5-6-12-25-13-11-20(26)23-21(25)27/h5-6,8-10,15,17,24H,7,11-14,16H2,1-4H3,(H,23,26,27)/b6-5+/t17-/m1/s1.
What are the key properties of 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione?
1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 419.59 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 145227565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).