(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

C28H34N4O4 — CID 42343846

IUPAC(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O
InChIInChI=1S/C28H34N4O4/c1-4-5-16-32-26(34)28(29-27(32)35,15-9-12-22-10-7-6-8-11-22)23-13-17-31(18-14-23)25(33)19-24-20(2)30-36-21(24)3/h6-8,10-11,23H,9,12-19H2,1-3H3,(H,29,35)/t28-/m0/s1
InChIKeyXBLAASGBWMEWSB-NDEPHWFRSA-N
MW490.60 g/mol
LogP3.41
Rot. Bonds8

About (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione (PubChem CID 42343846) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
PubChem CID42343846
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O
InChIInChI=1S/C28H34N4O4/c1-4-5-16-32-26(34)28(29-27(32)35,15-9-12-22-10-7-6-8-11-22)23-13-17-31(18-14-23)25(33)19-24-20(2)30-36-21(24)3/h6-8,10-11,23H,9,12-19H2,1-3H3,(H,29,35)/t28-/m0/s1
InChIKeyXBLAASGBWMEWSB-NDEPHWFRSA-N
XLogP3.41
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45177624
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42380464
3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 171138178
3-but-2-ynyl-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45170074
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179361
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45197542
3-but-2-ynyl-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45171654
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 47022417

Frequently Asked Questions

What is the IUPAC name of (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione (CID 42343846) is (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione is CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)Cc3c(C)noc3C)CC2)C1=O.
What is the InChIKey of (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
The InChIKey is XBLAASGBWMEWSB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-5-16-32-26(34)28(29-27(32)35,15-9-12-22-10-7-6-8-11-22)23-13-17-31(18-14-23)25(33)19-24-20(2)30-36-21(24)3/h6-8,10-11,23H,9,12-19H2,1-3H3,(H,29,35)/t28-/m0/s1.
What are the key properties of (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione has a molecular weight of 490.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42343846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).