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

C27H37F3N4O5S2 — CID 22562573

IUPAC5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C27H37F3N4O5S2/c1-26(2)24(36)34(21-9-10-22-20(17-21)18-39-23(22)35)25(40)33(26)12-8-6-4-3-5-7-11-31-13-15-32(16-14-31)41(37,38)19-27(28,29)30/h9-10,17H,3-8,11-16,18-19H2,1-2H3
InChIKeyPWLQARKNBGWWSP-UHFFFAOYSA-N
MW618.74 g/mol
LogP3.92
Rot. Bonds12

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

5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one (PubChem CID 22562573) has the molecular formula C27H37F3N4O5S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one
PubChem CID22562573
Molecular FormulaC27H37F3N4O5S2
Molecular Weight618.74 g/mol
Exact Mass618.22
IUPAC Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one
SMILESCC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C27H37F3N4O5S2/c1-26(2)24(36)34(21-9-10-22-20(17-21)18-39-23(22)35)25(40)33(26)12-8-6-4-3-5-7-11-31-13-15-32(16-14-31)41(37,38)19-27(28,29)30/h9-10,17H,3-8,11-16,18-19H2,1-2H3
InChIKeyPWLQARKNBGWWSP-UHFFFAOYSA-N
XLogP3.92
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one?
The IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one (CID 22562573) is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one?
The InChIKey is PWLQARKNBGWWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O5S2/c1-26(2)24(36)34(21-9-10-22-20(17-21)18-39-23(22)35)25(40)33(26)12-8-6-4-3-5-7-11-31-13-15-32(16-14-31)41(37,38)19-27(28,29)30/h9-10,17H,3-8,11-16,18-19H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one?
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one has a molecular weight of 618.74 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]octyl]imidazolidin-4-one is sourced from PubChem (CID 22562573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).