(5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione

C23H27N5O3 — CID 163640973

IUPAC(5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)CC[C@@]3(c4ccccn4)NC(=O)NC3=O)CC2)c1C
InChIInChI=1S/C23H27N5O3/c1-16-6-5-7-18(17(16)2)27-12-14-28(15-13-27)20(29)9-10-23(19-8-3-4-11-24-19)21(30)25-22(31)26-23/h3-8,11H,9-10,12-15H2,1-2H3,(H2,25,26,30,31)/t23-/m0/s1
InChIKeyIEFNIJGYHWKTJD-QHCPKHFHSA-N
MW421.50 g/mol
LogP1.86
Rot. Bonds5

About (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione

(5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione (PubChem CID 163640973) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
PubChem CID163640973
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)CC[C@@]3(c4ccccn4)NC(=O)NC3=O)CC2)c1C
InChIInChI=1S/C23H27N5O3/c1-16-6-5-7-18(17(16)2)27-12-14-28(15-13-27)20(29)9-10-23(19-8-3-4-11-24-19)21(30)25-22(31)26-23/h3-8,11H,9-10,12-15H2,1-2H3,(H2,25,26,30,31)/t23-/m0/s1
InChIKeyIEFNIJGYHWKTJD-QHCPKHFHSA-N
XLogP1.86
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-phenylimidazolidine-2,4-dione
CID 121437598
5-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437579
5-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 156823207
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388329
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-phenylimidazolidine-2,4-dione
CID 110677215
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688452

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione (CID 163640973) is (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione is Cc1cccc(N2CCN(C(=O)CC[C@@]3(c4ccccn4)NC(=O)NC3=O)CC2)c1C.
What is the InChIKey of (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The InChIKey is IEFNIJGYHWKTJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-6-5-7-18(17(16)2)27-12-14-28(15-13-27)20(29)9-10-23(19-8-3-4-11-24-19)21(30)25-22(31)26-23/h3-8,11H,9-10,12-15H2,1-2H3,(H2,25,26,30,31)/t23-/m0/s1.
What are the key properties of (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
(5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione has a molecular weight of 421.50 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 163640973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).