4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide

C30H36FN5O4S — CID 87999661

IUPAC4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C30H36FN5O4S/c1-30(2)27(38)36(24-10-11-25-21(18-24)20-40-26(25)37)29(41)35(30)13-6-4-3-5-12-33-14-16-34(17-15-33)28(39)32-23-9-7-8-22(31)19-23/h7-11,18-19H,3-6,12-17,20H2,1-2H3,(H,32,39)
InChIKeyYWPWQYMOWLVMAD-UHFFFAOYSA-N
MW581.71 g/mol
LogP4.62
Rot. Bonds9

About 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide

4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (PubChem CID 87999661) has the molecular formula C30H36FN5O4S and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
PubChem CID87999661
Molecular FormulaC30H36FN5O4S
Molecular Weight581.71 g/mol
Exact Mass581.25
IUPAC Name4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C30H36FN5O4S/c1-30(2)27(38)36(24-10-11-25-21(18-24)20-40-26(25)37)29(41)35(30)13-6-4-3-5-12-33-14-16-34(17-15-33)28(39)32-23-9-7-8-22(31)19-23/h7-11,18-19H,3-6,12-17,20H2,1-2H3,(H,32,39)
InChIKeyYWPWQYMOWLVMAD-UHFFFAOYSA-N
XLogP4.62
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.62
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-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide (CID 87999661) is 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCN1CCN(C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is YWPWQYMOWLVMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4S/c1-30(2)27(38)36(24-10-11-25-21(18-24)20-40-26(25)37)29(41)35(30)13-6-4-3-5-12-33-14-16-34(17-15-33)28(39)32-23-9-7-8-22(31)19-23/h7-11,18-19H,3-6,12-17,20H2,1-2H3,(H,32,39).
What are the key properties of 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide?
4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 581.71 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-N-(3-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 87999661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).