[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
CID 144863949
N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate
CID 144651391
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-[methyl-[1-(methylamino)-4-[2-[methyl(propan-2-yloxycarbonyl)amino]ethylcarbamoyl]cyclohexyl]carbamoyl]-4-oxo-1H-pyridine-3-carboximidothioate
CID 139374651
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 137167216
methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate
CID 139374877
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
CID 144651266
[1-amino-2-(4-fluorophenyl)ethyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;(1S)-4-[formyl(methyl)amino]-N,N,2-trimethyl-4-(methylamino)cyclohexane-1-carboxamide
CID 144651320
ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
CID 123162146
[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123529840
[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate
CID 123345271
methyl 7-[C-[2-(2,4-difluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5-hydroxy-1-methyl-4,6-dioxospiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.2.0]heptane]-1'-carboxylate
CID 123903704
5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide
CID 144870946

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).