3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione

C27H31N3O3S — CID 45172231

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCSc1ccc(CC(=O)N2CCC(C3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1
InChIInChI=1S/C27H31N3O3S/c1-27(25(32)30(26(33)28-27)22-16-19-5-3-4-6-20(19)17-22)21-11-13-29(14-12-21)24(31)15-18-7-9-23(34-2)10-8-18/h3-10,21-22H,11-17H2,1-2H3,(H,28,33)
InChIKeyAMFNBEOONVOUDN-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.67
Rot. Bonds5

About 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione

3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45172231) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID45172231
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCSc1ccc(CC(=O)N2CCC(C3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1
InChIInChI=1S/C27H31N3O3S/c1-27(25(32)30(26(33)28-27)22-16-19-5-3-4-6-20(19)17-22)21-11-13-29(14-12-21)24(31)15-18-7-9-23(34-2)10-8-18/h3-10,21-22H,11-17H2,1-2H3,(H,28,33)
InChIKeyAMFNBEOONVOUDN-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2-(benzimidazol-1-yl)acetyl]piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
CID 45174056
3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 45169169
(5S)-3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 42382085
5-methyl-5-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
CID 45174615
(5R)-3-(2,3-dihydro-1H-inden-2-yl)-5-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 42365603
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
3-(2,3-dihydro-1H-inden-2-yl)-5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 45174985
1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
CID 82486070
(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 29152960
(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42275318
8-(2-methylpropanoyl)-3-[1-(2-phenylacetyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620525
3,5-dicyclopropyl-5-methylimidazolidine-2,4-dione
CID 64669282

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 45172231) is 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione is CSc1ccc(CC(=O)N2CCC(C3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is AMFNBEOONVOUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-27(25(32)30(26(33)28-27)22-16-19-5-3-4-6-20(19)17-22)21-11-13-29(14-12-21)24(31)15-18-7-9-23(34-2)10-8-18/h3-10,21-22H,11-17H2,1-2H3,(H,28,33).
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 477.63 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45172231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).