1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione

C20H21ClN4O3S — CID 39998635

IUPAC1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)CC3=CC=C(S3)C4=CC=CC=C4Cl
InChIInChI=1S/C20H21ClN4O3S/c1-22-18(26)19(27)25(20(22)28)13-24-10-8-23(9-11-24)12-14-6-7-17(29-14)15-4-2-3-5-16(15)21/h2-7H,8-13H2,1H3
InChIKeyOUEKLXLZPAHOCF-UHFFFAOYSA-N
MW432.90 g/mol
LogP2.90
Rot. Bonds5

About 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione

1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione (PubChem CID 39998635) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is 1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
PubChem CID39998635
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.90 g/mol
Exact Mass432.10
IUPAC Name1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)CC3=CC=C(S3)C4=CC=CC=C4Cl
InChIInChI=1S/C20H21ClN4O3S/c1-22-18(26)19(27)25(20(22)28)13-24-10-8-23(9-11-24)12-14-6-7-17(29-14)15-4-2-3-5-16(15)21/h2-7H,8-13H2,1H3
InChIKeyOUEKLXLZPAHOCF-UHFFFAOYSA-N
XLogP2.90
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity658

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione (CID 39998635) is 1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione is CN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)CC3=CC=C(S3)C4=CC=CC=C4Cl.
What is the InChIKey of 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
The InChIKey is OUEKLXLZPAHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-22-18(26)19(27)25(20(22)28)13-24-10-8-23(9-11-24)12-14-6-7-17(29-14)15-4-2-3-5-16(15)21/h2-7H,8-13H2,1H3.
What are the key properties of 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione has a molecular weight of 432.90 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[5-(2-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 39998635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).