(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C18H25N3O5S — CID 9242321

IUPAC(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCN(CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O5S/c1-4-20(14-8-9-27(24,25)11-14)12-21-16(22)18(2,19-17(21)23)13-6-5-7-15(10-13)26-3/h5-7,10,14H,4,8-9,11-12H2,1-3H3,(H,19,23)/t14-,18+/m1/s1
InChIKeyUCRUBCOQGIEQKX-KDOFPFPSSA-N
MW395.48 g/mol
LogP0.93
Rot. Bonds6

About (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 9242321) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID9242321
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCN(CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O5S/c1-4-20(14-8-9-27(24,25)11-14)12-21-16(22)18(2,19-17(21)23)13-6-5-7-15(10-13)26-3/h5-7,10,14H,4,8-9,11-12H2,1-3H3,(H,19,23)/t14-,18+/m1/s1
InChIKeyUCRUBCOQGIEQKX-KDOFPFPSSA-N
XLogP0.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.93
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

(5R)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242313
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9281305
N-cyclopropyl-2-[[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl-methylamino]acetamide
CID 9286027
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-2,5-dioxo-4-[3-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]-N-propylacetamide
CID 25478375
(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9171445
(5S,6S)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98432635
cyclopropyl-[(4-methoxyphenyl)methyl]-[[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9281572
2-[(1,1-dioxothiolan-3-yl)-propylamino]-N-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55446759
(5R)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11925198
(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11925196
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 40846749

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 9242321) is (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione is CCN(CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is UCRUBCOQGIEQKX-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-4-20(14-8-9-27(24,25)11-14)12-21-16(22)18(2,19-17(21)23)13-6-5-7-15(10-13)26-3/h5-7,10,14H,4,8-9,11-12H2,1-3H3,(H,19,23)/t14-,18+/m1/s1.
What are the key properties of (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 395.48 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9242321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).