[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate

C22H29N3O5S — CID 42912854

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1ccccc1SCC1(C)NC(=O)NC1=O
InChIInChI=1S/C22H29N3O5S/c1-4-15-9-7-8-12-25(15)18(26)14(2)30-19(27)16-10-5-6-11-17(16)31-13-22(3)20(28)23-21(29)24-22/h5-6,10-11,14-15H,4,7-9,12-13H2,1-3H3,(H2,23,24,28,29)
InChIKeyJRRREXFUOOYERK-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.71
Rot. Bonds7

About [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate (PubChem CID 42912854) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
PubChem CID42912854
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1ccccc1SCC1(C)NC(=O)NC1=O
InChIInChI=1S/C22H29N3O5S/c1-4-15-9-7-8-12-25(15)18(26)14(2)30-19(27)16-10-5-6-11-17(16)31-13-22(3)20(28)23-21(29)24-22/h5-6,10-11,14-15H,4,7-9,12-13H2,1-3H3,(H2,23,24,28,29)
InChIKeyJRRREXFUOOYERK-UHFFFAOYSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55473349
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 42903801
(2-anilino-2-oxoethyl) 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
CID 8506602
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734799
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629497
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317601
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
1-(2-ethylpiperidin-1-yl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 112778414
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55472679
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 43028973
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55307988
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 75466494

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate (CID 42912854) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate is CCC1CCCCN1C(=O)C(C)OC(=O)c1ccccc1SCC1(C)NC(=O)NC1=O.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
The InChIKey is JRRREXFUOOYERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-15-9-7-8-12-25(15)18(26)14(2)30-19(27)16-10-5-6-11-17(16)31-13-22(3)20(28)23-21(29)24-22/h5-6,10-11,14-15H,4,7-9,12-13H2,1-3H3,(H2,23,24,28,29).
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate has a molecular weight of 447.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 42912854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).