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(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)C1=O
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
MW432.93 g/mol
LogP2.56
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 432.93 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 Weight432.93 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(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)C1=O
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
XLogP2.56
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.56
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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Related Compounds

2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 31011197
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832822
(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 35261539
2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135911040
1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 112814982
7-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42948142
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide
CID 39567477
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 36726227
2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 17023423
2-[[2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 46568036
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46571497

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(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)C1=O.
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 432.93 g/mol, XLogP of 2.56, 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).