5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C21H22N4O6S — CID 68876824

IUPAC5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESCC1(CS(=O)(=O)N2CC=C(C#Cc3cccc(N4CCOC4=O)c3)CC2)NC(=O)NC1=O
InChIInChI=1S/C21H22N4O6S/c1-21(18(26)22-19(27)23-21)14-32(29,30)24-9-7-15(8-10-24)5-6-16-3-2-4-17(13-16)25-11-12-31-20(25)28/h2-4,7,13H,8-12,14H2,1H3,(H2,22,23,26,27)
InChIKeyQIWLVDUZSPDGFN-UHFFFAOYSA-N
MW458.50 g/mol
LogP0.55
Rot. Bonds4

About 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 68876824) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID68876824
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESCC1(CS(=O)(=O)N2CC=C(C#Cc3cccc(N4CCOC4=O)c3)CC2)NC(=O)NC1=O
InChIInChI=1S/C21H22N4O6S/c1-21(18(26)22-19(27)23-21)14-32(29,30)24-9-7-15(8-10-24)5-6-16-3-2-4-17(13-16)25-11-12-31-20(25)28/h2-4,7,13H,8-12,14H2,1H3,(H2,22,23,26,27)
InChIKeyQIWLVDUZSPDGFN-UHFFFAOYSA-N
XLogP0.55
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-5-[[4-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
CID 67351634
5-[[4-[2-[2-(dimethylamino)-4-pyridinyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
CID 68877429
(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
CID 59794396
(5S)-5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
CID 11553220
(5S)-5-[[4-[2-(4-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-[2-(4-methylphenyl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;(5S)-5-methyl-5-[[4-(2-pyridin-2-ylethynyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
CID 160879627
5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 143741373
3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
CID 79686638
6-[4-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23133627
1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid
CID 69288109
(5S)-5-methyl-5-[[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
CID 59794410
N-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidin-4-yl]benzamide
CID 59794376
2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetaldehyde
CID 57444342

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 68876824) is 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is CC1(CS(=O)(=O)N2CC=C(C#Cc3cccc(N4CCOC4=O)c3)CC2)NC(=O)NC1=O.
What is the InChIKey of 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is QIWLVDUZSPDGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-21(18(26)22-19(27)23-21)14-32(29,30)24-9-7-15(8-10-24)5-6-16-3-2-4-17(13-16)25-11-12-31-20(25)28/h2-4,7,13H,8-12,14H2,1H3,(H2,22,23,26,27).
What are the key properties of 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 458.50 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[[4-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 68876824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).