(5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione

C28H29N5O3 — CID 51565929

IUPAC(5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione
SMILESCc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1C
InChIInChI=1S/C28H29N5O3/c1-20-11-12-23(18-21(20)2)28(22-8-4-3-5-9-22)26(35)33(27(36)30-28)19-25(34)32-16-14-31(15-17-32)24-10-6-7-13-29-24/h3-13,18H,14-17,19H2,1-2H3,(H,30,36)/t28-/m0/s1
InChIKeyWUAUKPVBPKKJJU-NDEPHWFRSA-N
MW483.57 g/mol
LogP2.84
Rot. Bonds5

About (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione

(5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 51565929) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione
PubChem CID51565929
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione
SMILESCc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1C
InChIInChI=1S/C28H29N5O3/c1-20-11-12-23(18-21(20)2)28(22-8-4-3-5-9-22)26(35)33(27(36)30-28)19-25(34)32-16-14-31(15-17-32)24-10-6-7-13-29-24/h3-13,18H,14-17,19H2,1-2H3,(H,30,36)/t28-/m0/s1
InChIKeyWUAUKPVBPKKJJU-NDEPHWFRSA-N
XLogP2.84
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.84
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-(3,4-dimethylphenyl)-5-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]imidazolidine-2,4-dione
CID 31444010
(5R)-5-(3,4-dimethylphenyl)-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 8673055
(5S)-5-(3,4-dimethylphenyl)-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 8673056
2-[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8673076
(5R)-5-(3,4-dimethylphenyl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 8677282
(5S)-5-(3,4-dimethylphenyl)-5-phenyl-3-(piperidin-1-ylmethyl)imidazolidine-2,4-dione
CID 9184161
butyl 2-[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 8673066
(5S)-5-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41061049
(5R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
CID 41251117
(5R)-5-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)-5-phenylimidazolidine-2,4-dione
CID 9193313
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-[(4S)-4-(3,4-dimethylphenyl)-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8673028

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione (CID 51565929) is (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione is Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1C.
What is the InChIKey of (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is WUAUKPVBPKKJJU-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-20-11-12-23(18-21(20)2)28(22-8-4-3-5-9-22)26(35)33(27(36)30-28)19-25(34)32-16-14-31(15-17-32)24-10-6-7-13-29-24/h3-13,18H,14-17,19H2,1-2H3,(H,30,36)/t28-/m0/s1.
What are the key properties of (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione?
(5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 483.57 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 51565929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).