1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate

C25H26N4O2S — CID 145392686

IUPAC1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
SMILES[H]/N=C/SC(=C)c1ccc2cnc(NC(=O)c3cccc(OC4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C25H26N4O2S/c1-17(32-16-26)18-6-7-20-15-27-24(14-21(20)12-18)28-25(30)19-4-3-5-23(13-19)31-22-8-10-29(2)11-9-22/h3-7,12-16,22,26H,1,8-11H2,2H3,(H,27,28,30)/b26-16+
InChIKeyYLWQDQWIQPBGIU-WGOQTCKBSA-N
MW446.58 g/mol
LogP5.27
Rot. Bonds7

About 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate

1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate (PubChem CID 145392686) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate.

Molecular Properties

Compound Name1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
PubChem CID145392686
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
SMILES[H]/N=C/SC(=C)c1ccc2cnc(NC(=O)c3cccc(OC4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C25H26N4O2S/c1-17(32-16-26)18-6-7-20-15-27-24(14-21(20)12-18)28-25(30)19-4-3-5-23(13-19)31-22-8-10-29(2)11-9-22/h3-7,12-16,22,26H,1,8-11H2,2H3,(H,27,28,30)/b26-16+
InChIKeyYLWQDQWIQPBGIU-WGOQTCKBSA-N
XLogP5.27
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
CID 166786927
3-(1-methylpiperidin-4-yl)oxy-N-[3-(1,3,4-thiadiazol-2-yl)-1,7-naphthyridin-6-yl]benzamide
CID 138589233
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide
CID 138588083
ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate
CID 134575874
4-chloro-N-[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063683
N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
CID 176547331
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]quinoxaline-6-carboxamide
CID 131913221
4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587
N-(4-cyclopropyloxy-2-pyridinyl)benzamide
CID 90303211
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate?
The IUPAC name of 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate (CID 145392686) is 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate.
What is the SMILES notation for 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate?
The canonical SMILES for 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate is [H]/N=C/SC(=C)c1ccc2cnc(NC(=O)c3cccc(OC4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate?
The InChIKey is YLWQDQWIQPBGIU-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17(32-16-26)18-6-7-20-15-27-24(14-21(20)12-18)28-25(30)19-4-3-5-23(13-19)31-22-8-10-29(2)11-9-22/h3-7,12-16,22,26H,1,8-11H2,2H3,(H,27,28,30)/b26-16+.
What are the key properties of 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate?
1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate has a molecular weight of 446.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate is sourced from PubChem (CID 145392686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).