[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

C28H41FN6O4S — CID 144651320

IUPAC[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
SMILESCNC1(N(C)C=O)CC[C@H](C(=O)N(C)C)C(C)C1.[H]/N=C(\SC(N)Cc1ccc(F)cc1)c1c[nH]c(C)c(O)c1=O
InChIInChI=1S/C15H16FN3O2S.C13H25N3O2/c1-8-13(20)14(21)11(7-19-8)15(18)22-12(17)6-9-2-4-10(16)5-3-9;1-10-8-13(14-2,16(5)9-17)7-6-11(10)12(18)15(3)4/h2-5,7,12,18,20H,6,17H2,1H3,(H,19,21);9-11,14H,6-8H2,1-5H3/b18-15-;/t;10?,11-,13?/m.0/s1
InChIKeyZSKGBJPTEOVJCP-GGOMFASBSA-N
MW576.74 g/mol
LogP2.63
Rot. Bonds8

About [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

[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 (PubChem CID 144651320) has the molecular formula C28H41FN6O4S and a molecular weight of 576.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID144651320
Molecular FormulaC28H41FN6O4S
Molecular Weight576.74 g/mol
Exact Mass576.29
IUPAC Name[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
SMILESCNC1(N(C)C=O)CC[C@H](C(=O)N(C)C)C(C)C1.[H]/N=C(\SC(N)Cc1ccc(F)cc1)c1c[nH]c(C)c(O)c1=O
InChIInChI=1S/C15H16FN3O2S.C13H25N3O2/c1-8-13(20)14(21)11(7-19-8)15(18)22-12(17)6-9-2-4-10(16)5-3-9;1-10-8-13(14-2,16(5)9-17)7-6-11(10)12(18)15(3)4/h2-5,7,12,18,20H,6,17H2,1H3,(H,19,21);9-11,14H,6-8H2,1-5H3/b18-15-;/t;10?,11-,13?/m.0/s1
InChIKeyZSKGBJPTEOVJCP-GGOMFASBSA-N
XLogP2.63
TPSA155.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 52.63
H-Bond Donors ≤ 55
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
[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-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
CID 144863949
[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
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
N-[(2R)-1-(4-fluorophenyl)-3-oxopropan-2-yl]acetamide
CID 87362710
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
2-(4-fluorophenyl)-1-(3-methylcyclopentyl)ethanamine
CID 65414568

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNC1(N(C)C=O)CC[C@H](C(=O)N(C)C)C(C)C1.[H]/N=C(\SC(N)Cc1ccc(F)cc1)c1c[nH]c(C)c(O)c1=O.
What is the InChIKey of [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?
The InChIKey is ZSKGBJPTEOVJCP-GGOMFASBSA-N. The full InChI is InChI=1S/C15H16FN3O2S.C13H25N3O2/c1-8-13(20)14(21)11(7-19-8)15(18)22-12(17)6-9-2-4-10(16)5-3-9;1-10-8-13(14-2,16(5)9-17)7-6-11(10)12(18)15(3)4/h2-5,7,12,18,20H,6,17H2,1H3,(H,19,21);9-11,14H,6-8H2,1-5H3/b18-15-;/t;10?,11-,13?/m.0/s1.
What are the key properties of [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?
[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 has a molecular weight of 576.74 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 144651320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).