1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione

C16H21N3O3S — CID 18170819

IUPAC1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CN2CCCC2c2cccs2)C1=O
InChIInChI=1S/C16H21N3O3S/c1-11(2)9-18-14(20)15(21)19(16(18)22)10-17-7-3-5-12(17)13-6-4-8-23-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3
InChIKeyOYXLKGJOUFLCOF-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.29
Rot. Bonds5

About 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione

1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 18170819) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID18170819
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CN2CCCC2c2cccs2)C1=O
InChIInChI=1S/C16H21N3O3S/c1-11(2)9-18-14(20)15(21)19(16(18)22)10-17-7-3-5-12(17)13-6-4-8-23-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3
InChIKeyOYXLKGJOUFLCOF-UHFFFAOYSA-N
XLogP2.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18093199
1-(2-methylpropyl)-2-thiophen-2-ylpyrrolidine
CID 102544356
1-(4-methylphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244879
1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 17475899
8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18170818
1-butyl-2-thiophen-2-ylpyrrolidine
CID 102544357
1-thiophen-2-yl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]tetrazol-5-one
CID 9245005
5,5-dimethyl-3-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 35429886
(5S)-5-methyl-5-naphthalen-2-yl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925361
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 37471199
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
N,N,3,5-tetramethyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyrazole-4-sulfonamide
CID 9244835

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione (CID 18170819) is 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione is CC(C)CN1C(=O)C(=O)N(CN2CCCC2c2cccs2)C1=O.
What is the InChIKey of 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is OYXLKGJOUFLCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11(2)9-18-14(20)15(21)19(16(18)22)10-17-7-3-5-12(17)13-6-4-8-23-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione?
1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 335.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 18170819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).