(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

C16H18N4O3S — CID 40875043

IUPAC(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESCSCC[C@@H]1NC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C1=O
InChIInChI=1S/C16H18N4O3S/c1-10-3-5-11(6-4-10)14-18-13(23-19-14)9-20-15(21)12(7-8-24-2)17-16(20)22/h3-6,12H,7-9H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyVOTALDNWGBBTGT-LBPRGKRZSA-N
MW346.41 g/mol
LogP2.22
Rot. Bonds6

About (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione

(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (PubChem CID 40875043) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
PubChem CID40875043
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
SMILESCSCC[C@@H]1NC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C1=O
InChIInChI=1S/C16H18N4O3S/c1-10-3-5-11(6-4-10)14-18-13(23-19-14)9-20-15(21)12(7-8-24-2)17-16(20)22/h3-6,12H,7-9H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyVOTALDNWGBBTGT-LBPRGKRZSA-N
XLogP2.22
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 41411865
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
(5R)-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 39959090
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 18194708
(5S)-5-(2-methylsulfanylethyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazolidine-2,4-dione
CID 7619116
5-(2-cyclopropylethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 162262506
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017905
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,4a,5,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 74526601
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione (CID 40875043) is (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is CSCC[C@@H]1NC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C1=O.
What is the InChIKey of (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
The InChIKey is VOTALDNWGBBTGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10-3-5-11(6-4-10)14-18-13(23-19-14)9-20-15(21)12(7-8-24-2)17-16(20)22/h3-6,12H,7-9H2,1-2H3,(H,17,22)/t12-/m0/s1.
What are the key properties of (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione?
(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione has a molecular weight of 346.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 40875043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).