1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

C31H39FN4O3S — CID 22562491

IUPAC1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C31H39FN4O3S/c1-31(2)29(38)36(26-12-13-27-23(20-26)22-39-28(27)37)30(40)35(31)15-8-6-4-3-5-7-14-33-16-18-34(19-17-33)25-11-9-10-24(32)21-25/h9-13,20-21H,3-8,14-19,22H2,1-2H3
InChIKeyUEPQTLMNYNIVEE-UHFFFAOYSA-N
MW566.74 g/mol
LogP5.37
Rot. Bonds11

About 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 22562491) has the molecular formula C31H39FN4O3S and a molecular weight of 566.74 g/mol. Its IUPAC name is 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID22562491
Molecular FormulaC31H39FN4O3S
Molecular Weight566.74 g/mol
Exact Mass566.27
IUPAC Name1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C31H39FN4O3S/c1-31(2)29(38)36(26-12-13-27-23(20-26)22-39-28(27)37)30(40)35(31)15-8-6-4-3-5-7-14-33-16-18-34(19-17-33)25-11-9-10-24(32)21-25/h9-13,20-21H,3-8,14-19,22H2,1-2H3
InChIKeyUEPQTLMNYNIVEE-UHFFFAOYSA-N
XLogP5.37
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (CID 22562491) is 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UEPQTLMNYNIVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3S/c1-31(2)29(38)36(26-12-13-27-23(20-26)22-39-28(27)37)30(40)35(31)15-8-6-4-3-5-7-14-33-16-18-34(19-17-33)25-11-9-10-24(32)21-25/h9-13,20-21H,3-8,14-19,22H2,1-2H3.
What are the key properties of 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 566.74 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-(3-fluorophenyl)piperazin-1-yl]octyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22562491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).