N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate

C28H39FN6O3S — CID 144651391

IUPACN-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate
SMILESCCN(C=O)C1(NC)CCC(NC2CC2)CC1.[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1c[nH]c(C)c(O)c1=O
InChIInChI=1S/C15H14FN3O2S.C13H25N3O/c1-8-13(20)14(21)11(7-19-8)15(18)22-12(17)6-9-2-4-10(16)5-3-9;1-3-16(10-17)13(14-2)8-6-12(7-9-13)15-11-4-5-11/h2-5,7,17-18,20H,6H2,1H3,(H,19,21);10-12,14-15H,3-9H2,1-2H3/b17-12+,18-15-;
InChIKeyNNQAECKQHOKKPH-JMLIQKJESA-N
MW558.72 g/mol
LogP3.88
Rot. Bonds9

About N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate

N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate (PubChem CID 144651391) has the molecular formula C28H39FN6O3S and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate.

Molecular Properties

Compound NameN-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate
PubChem CID144651391
Molecular FormulaC28H39FN6O3S
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC NameN-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate
SMILESCCN(C=O)C1(NC)CCC(NC2CC2)CC1.[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1c[nH]c(C)c(O)c1=O
InChIInChI=1S/C15H14FN3O2S.C13H25N3O/c1-8-13(20)14(21)11(7-19-8)15(18)22-12(17)6-9-2-4-10(16)5-3-9;1-3-16(10-17)13(14-2)8-6-12(7-9-13)15-11-4-5-11/h2-5,7,17-18,20H,6H2,1H3,(H,19,21);10-12,14-15H,3-9H2,1-2H3/b17-12+,18-15-;
InChIKeyNNQAECKQHOKKPH-JMLIQKJESA-N
XLogP3.88
TPSA145.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 139374748
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
[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
[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
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
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 144863931
5-ethyl-3-hydroxy-2-methyl-1H-pyridin-4-one
CID 21329341
(2S)-N-cyclopropyl-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 95579053
ethyl 2-(4-fluorophenyl)ethanimidate
CID 11736097

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate?
The IUPAC name of N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate (CID 144651391) is N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate.
What is the SMILES notation for N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate?
The canonical SMILES for N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate is CCN(C=O)C1(NC)CCC(NC2CC2)CC1.[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1c[nH]c(C)c(O)c1=O.
What is the InChIKey of N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate?
The InChIKey is NNQAECKQHOKKPH-JMLIQKJESA-N. The full InChI is InChI=1S/C15H14FN3O2S.C13H25N3O/c1-8-13(20)14(21)11(7-19-8)15(18)22-12(17)6-9-2-4-10(16)5-3-9;1-3-16(10-17)13(14-2)8-6-12(7-9-13)15-11-4-5-11/h2-5,7,17-18,20H,6H2,1H3,(H,19,21);10-12,14-15H,3-9H2,1-2H3/b17-12+,18-15-;.
What are the key properties of N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate?
N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate has a molecular weight of 558.72 g/mol, XLogP of 3.88, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylamino)-1-(methylamino)cyclohexyl]-N-ethylformamide;[2-(4-fluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate is sourced from PubChem (CID 144651391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).