[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate

C28H37FN6O4S — CID 139374748

IUPAC[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1c[nH]c(C(=O)N(CC)C2(NC)CCC(CC(=O)N(C)C)CC2)c(O)c1=O
InChIInChI=1S/C28H37FN6O4S/c1-5-35(28(32-2)12-10-18(11-13-28)15-22(36)34(3)4)27(39)23-25(38)24(37)20(16-33-23)26(31)40-21(30)14-17-6-8-19(29)9-7-17/h6-9,16,18,30-32,38H,5,10-15H2,1-4H3,(H,33,37)/b30-21+,31-26-
InChIKeyXBBDXTCUFVKJMR-YBGKSVCRSA-N
MW572.71 g/mol
LogP3.54
Rot. Bonds9

About [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate

[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate (PubChem CID 139374748) has the molecular formula C28H37FN6O4S and a molecular weight of 572.71 g/mol. Its IUPAC name is [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
PubChem CID139374748
Molecular FormulaC28H37FN6O4S
Molecular Weight572.71 g/mol
Exact Mass572.26
IUPAC Name[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1c[nH]c(C(=O)N(CC)C2(NC)CCC(CC(=O)N(C)C)CC2)c(O)c1=O
InChIInChI=1S/C28H37FN6O4S/c1-5-35(28(32-2)12-10-18(11-13-28)15-22(36)34(3)4)27(39)23-25(38)24(37)20(16-33-23)26(31)40-21(30)14-17-6-8-19(29)9-7-17/h6-9,16,18,30-32,38H,5,10-15H2,1-4H3,(H,33,37)/b30-21+,31-26-
InChIKeyXBBDXTCUFVKJMR-YBGKSVCRSA-N
XLogP3.54
TPSA153.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
The IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate (CID 139374748) is [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate.
What is the SMILES notation for [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
The canonical SMILES for [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate is [H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1c[nH]c(C(=O)N(CC)C2(NC)CCC(CC(=O)N(C)C)CC2)c(O)c1=O.
What is the InChIKey of [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
The InChIKey is XBBDXTCUFVKJMR-YBGKSVCRSA-N. The full InChI is InChI=1S/C28H37FN6O4S/c1-5-35(28(32-2)12-10-18(11-13-28)15-22(36)34(3)4)27(39)23-25(38)24(37)20(16-33-23)26(31)40-21(30)14-17-6-8-19(29)9-7-17/h6-9,16,18,30-32,38H,5,10-15H2,1-4H3,(H,33,37)/b30-21+,31-26-.
What are the key properties of [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate has a molecular weight of 572.71 g/mol, XLogP of 3.54, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate is sourced from PubChem (CID 139374748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).