1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate

C25H33N5OS — CID 142562931

IUPAC1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)C3CCC(N4CCN(C)CC4)CC3)cc2c1
InChIInChI=1S/C25H33N5OS/c1-17(32-18(2)26)20-4-5-21-16-27-24(15-22(21)14-20)28-25(31)19-6-8-23(9-7-19)30-12-10-29(3)11-13-30/h4-5,14-16,19,23,26H,1,6-13H2,2-3H3,(H,27,28,31)/b26-18+
InChIKeyUDRNYPFKPJSSFJ-NLRVBDNBSA-N
MW451.64 g/mol
LogP4.68
Rot. Bonds5

About 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate

1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate (PubChem CID 142562931) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate.

Molecular Properties

Compound Name1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
PubChem CID142562931
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)C3CCC(N4CCN(C)CC4)CC3)cc2c1
InChIInChI=1S/C25H33N5OS/c1-17(32-18(2)26)20-4-5-21-16-27-24(15-22(21)14-20)28-25(31)19-6-8-23(9-7-19)30-12-10-29(3)11-13-30/h4-5,14-16,19,23,26H,1,6-13H2,2-3H3,(H,27,28,31)/b26-18+
InChIKeyUDRNYPFKPJSSFJ-NLRVBDNBSA-N
XLogP4.68
TPSA72.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.68
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'}

Analyze 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate 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

1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429
N-[3-(2-methyl-1,3-oxazol-4-yl)-1,7-naphthyridin-6-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 138588117
1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
CID 145392686
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 145392249
N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine
CID 166954917
N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 138588296
N-[6-(5-formyl-3-pyridinyl)isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 138586260

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate?
The IUPAC name of 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate (CID 142562931) is 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate.
What is the SMILES notation for 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate?
The canonical SMILES for 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate is [H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)C3CCC(N4CCN(C)CC4)CC3)cc2c1.
What is the InChIKey of 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate?
The InChIKey is UDRNYPFKPJSSFJ-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-17(32-18(2)26)20-4-5-21-16-27-24(15-22(21)14-20)28-25(31)19-6-8-23(9-7-19)30-12-10-29(3)11-13-30/h4-5,14-16,19,23,26H,1,6-13H2,2-3H3,(H,27,28,31)/b26-18+.
What are the key properties of 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate?
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate has a molecular weight of 451.64 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate is sourced from PubChem (CID 142562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).