1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

C19H19FN4O3S — CID 26491115

IUPAC1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CN2CCN(c3ccccc3F)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H19FN4O3S/c20-15-5-1-2-6-16(15)22-9-7-21(8-10-22)13-24-18(26)17(25)23(19(24)27)12-14-4-3-11-28-14/h1-6,11H,7-10,12-13H2
InChIKeyROUKGBAMOGIIDK-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.96
Rot. Bonds5

About 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione (PubChem CID 26491115) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
PubChem CID26491115
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CN2CCN(c3ccccc3F)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H19FN4O3S/c20-15-5-1-2-6-16(15)22-9-7-21(8-10-22)13-24-18(26)17(25)23(19(24)27)12-14-4-3-11-28-14/h1-6,11H,7-10,12-13H2
InChIKeyROUKGBAMOGIIDK-UHFFFAOYSA-N
XLogP1.96
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.96
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-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione (CID 26491115) is 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione is O=C1C(=O)N(CN2CCN(c3ccccc3F)CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
The InChIKey is ROUKGBAMOGIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c20-15-5-1-2-6-16(15)22-9-7-21(8-10-22)13-24-18(26)17(25)23(19(24)27)12-14-4-3-11-28-14/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione?
1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione has a molecular weight of 402.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 26491115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).