(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione

C25H35N3O4S — CID 42275318

IUPAC(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@]1(C2CCN(C(=O)Cc3ccc(SC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C25H35N3O4S/c1-3-12-25(23(30)28(24(31)26-25)17-20-5-4-15-32-20)19-10-13-27(14-11-19)22(29)16-18-6-8-21(33-2)9-7-18/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,26,31)/t20-,25-/m0/s1
InChIKeyYAXBMDLMSZNZMP-CPJSRVTESA-N
MW473.64 g/mol
LogP3.46
Rot. Bonds8

About (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione

(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 42275318) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
PubChem CID42275318
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@]1(C2CCN(C(=O)Cc3ccc(SC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C25H35N3O4S/c1-3-12-25(23(30)28(24(31)26-25)17-20-5-4-15-32-20)19-10-13-27(14-11-19)22(29)16-18-6-8-21(33-2)9-7-18/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,26,31)/t20-,25-/m0/s1
InChIKeyYAXBMDLMSZNZMP-CPJSRVTESA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42274825
5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45185507
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-(4-piperidin-1-ylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42365882
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42274286
3-(oxolan-2-ylmethyl)-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 45195401
5-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45183182
(5S)-5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 26277668
(5R)-5-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42381499
5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
CID 118755482
N-[5-[[4-[(4S)-2,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]-4-propylimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 26278516
(5S)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42432477
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45182219

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione (CID 42275318) is (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione is CCC[C@@]1(C2CCN(C(=O)Cc3ccc(SC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is YAXBMDLMSZNZMP-CPJSRVTESA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-3-12-25(23(30)28(24(31)26-25)17-20-5-4-15-32-20)19-10-13-27(14-11-19)22(29)16-18-6-8-21(33-2)9-7-18/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,26,31)/t20-,25-/m0/s1.
What are the key properties of (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 473.64 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 42275318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).