(5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione

C25H26N4O2S — CID 36694306

IUPAC(5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESO=C1[C@@H](c2cccs2)N(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2S/c30-24-23(22-12-7-17-32-22)28(18-20-8-3-1-4-9-20)25(31)29(24)19-26-13-15-27(16-14-26)21-10-5-2-6-11-21/h1-12,17,23H,13-16,18-19H2/t23-/m1/s1
InChIKeyDBERAJMHGUZLBU-HSZRJFAPSA-N
MW446.58 g/mol
LogP4.03
Rot. Bonds6

About (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione

(5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione (PubChem CID 36694306) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione
PubChem CID36694306
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione
SMILESO=C1[C@@H](c2cccs2)N(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2S/c30-24-23(22-12-7-17-32-22)28(18-20-8-3-1-4-9-20)25(31)29(24)19-26-13-15-27(16-14-26)21-10-5-2-6-11-21/h1-12,17,23H,13-16,18-19H2/t23-/m1/s1
InChIKeyDBERAJMHGUZLBU-HSZRJFAPSA-N
XLogP4.03
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione (CID 36694306) is (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione is O=C1[C@@H](c2cccs2)N(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione?
The InChIKey is DBERAJMHGUZLBU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-24-23(22-12-7-17-32-22)28(18-20-8-3-1-4-9-20)25(31)29(24)19-26-13-15-27(16-14-26)21-10-5-2-6-11-21/h1-12,17,23H,13-16,18-19H2/t23-/m1/s1.
What are the key properties of (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione?
(5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione has a molecular weight of 446.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]-5-thiophen-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 36694306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).