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

C29H35FN4O3S — CID 22562425

IUPAC1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-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)N1CCCCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN4O3S/c1-29(2)27(36)34(24-11-12-25-21(19-24)20-37-26(25)35)28(38)33(29)14-6-4-3-5-13-31-15-17-32(18-16-31)23-9-7-22(30)8-10-23/h7-12,19H,3-6,13-18,20H2,1-2H3
InChIKeyUNIQXYMQABGNPI-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.59
Rot. Bonds9

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

1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 22562425) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID22562425
Molecular FormulaC29H35FN4O3S
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-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)N1CCCCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN4O3S/c1-29(2)27(36)34(24-11-12-25-21(19-24)20-37-26(25)35)28(38)33(29)14-6-4-3-5-13-31-15-17-32(18-16-31)23-9-7-22(30)8-10-23/h7-12,19H,3-6,13-18,20H2,1-2H3
InChIKeyUNIQXYMQABGNPI-UHFFFAOYSA-N
XLogP4.59
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.59
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-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (CID 22562425) is 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-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)N1CCCCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UNIQXYMQABGNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-29(2)27(36)34(24-11-12-25-21(19-24)20-37-26(25)35)28(38)33(29)14-6-4-3-5-13-31-15-17-32(18-16-31)23-9-7-22(30)8-10-23/h7-12,19H,3-6,13-18,20H2,1-2H3.
What are the key properties of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 538.69 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]hexyl]-5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22562425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).