5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one

C27H38N4O4S — CID 22562660

IUPAC5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCC(=O)N1CCN(CCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C27H38N4O4S/c1-4-23(32)29-16-14-28(15-17-29)12-8-6-5-7-9-13-30-26(36)31(25(34)27(30,2)3)21-10-11-22-20(18-21)19-35-24(22)33/h10-11,18H,4-9,12-17,19H2,1-3H3
InChIKeyYRAUPDJUWIQNNC-UHFFFAOYSA-N
MW514.69 g/mol
LogP3.57
Rot. Bonds10

About 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one

5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 22562660) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID22562660
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCC(=O)N1CCN(CCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C27H38N4O4S/c1-4-23(32)29-16-14-28(15-17-29)12-8-6-5-7-9-13-30-26(36)31(25(34)27(30,2)3)21-10-11-22-20(18-21)19-35-24(22)33/h10-11,18H,4-9,12-17,19H2,1-3H3
InChIKeyYRAUPDJUWIQNNC-UHFFFAOYSA-N
XLogP3.57
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.57
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 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one (CID 22562660) is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one is CCC(=O)N1CCN(CCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1.
What is the InChIKey of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YRAUPDJUWIQNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-4-23(32)29-16-14-28(15-17-29)12-8-6-5-7-9-13-30-26(36)31(25(34)27(30,2)3)21-10-11-22-20(18-21)19-35-24(22)33/h10-11,18H,4-9,12-17,19H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one?
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 514.69 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22562660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).