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

C32H40FN5O4S — CID 87999472

IUPAC4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C32H40FN5O4S/c1-32(2)29(40)38(26-12-13-27-23(20-26)22-42-28(27)39)31(43)37(32)15-8-6-4-3-5-7-14-35-16-18-36(19-17-35)30(41)34-25-11-9-10-24(33)21-25/h9-13,20-21H,3-8,14-19,22H2,1-2H3,(H,34,41)
InChIKeyJYXXNZBLORRKHI-UHFFFAOYSA-N
MW609.77 g/mol
LogP5.40
Rot. Bonds11

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

4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (PubChem CID 87999472) has the molecular formula C32H40FN5O4S and a molecular weight of 609.77 g/mol. Its IUPAC name is 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
PubChem CID87999472
Molecular FormulaC32H40FN5O4S
Molecular Weight609.77 g/mol
Exact Mass609.28
IUPAC Name4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C32H40FN5O4S/c1-32(2)29(40)38(26-12-13-27-23(20-26)22-42-28(27)39)31(43)37(32)15-8-6-4-3-5-7-14-35-16-18-36(19-17-35)30(41)34-25-11-9-10-24(33)21-25/h9-13,20-21H,3-8,14-19,22H2,1-2H3,(H,34,41)
InChIKeyJYXXNZBLORRKHI-UHFFFAOYSA-N
XLogP5.40
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (CID 87999472) is 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is JYXXNZBLORRKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O4S/c1-32(2)29(40)38(26-12-13-27-23(20-26)22-42-28(27)39)31(43)37(32)15-8-6-4-3-5-7-14-35-16-18-36(19-17-35)30(41)34-25-11-9-10-24(33)21-25/h9-13,20-21H,3-8,14-19,22H2,1-2H3,(H,34,41).
What are the key properties of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 87999472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).