[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate

C26H30N8OS — CID 135233179

IUPAC[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCCN(CCO)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H]
InChIInChI=1S/C26H30N8OS/c1-31-17-21(15-30-31)19-3-6-25(27)34(18-19)26(28)36-23-4-5-24-20(14-23)13-22(16-29-24)33-8-2-7-32(9-10-33)11-12-35/h3-6,13-18,27-28,35H,2,7-12H2,1H3/b27-25+,28-26+
InChIKeyIXGUVYXLTUXOKN-NBHCHVEOSA-N
MW502.65 g/mol
LogP3.00
Rot. Bonds5

About [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate

[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (PubChem CID 135233179) has the molecular formula C26H30N8OS and a molecular weight of 502.65 g/mol. Its IUPAC name is [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.

Molecular Properties

Compound Name[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
PubChem CID135233179
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCCN(CCO)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H]
InChIInChI=1S/C26H30N8OS/c1-31-17-21(15-30-31)19-3-6-25(27)34(18-19)26(28)36-23-4-5-24-20(14-23)13-22(16-29-24)33-8-2-7-32(9-10-33)11-12-35/h3-6,13-18,27-28,35H,2,7-12H2,1H3/b27-25+,28-26+
InChIKeyIXGUVYXLTUXOKN-NBHCHVEOSA-N
XLogP3.00
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-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

[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233203
3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;2-[4-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-1,4-diazepan-1-yl]ethanol
CID 160558083
[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
CID 144553389
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
CID 143663006
[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233128
3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 71536361
2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 156866176
5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine
CID 162544182
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259
tert-butyl-dimethyl-[1-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-yl]oxysilane
CID 86696262
2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
CID 143662489
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 55205409

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The IUPAC name of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (CID 135233179) is [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.
What is the SMILES notation for [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The canonical SMILES for [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(N3CCCN(CCO)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H].
What is the InChIKey of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The InChIKey is IXGUVYXLTUXOKN-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-31-17-21(15-30-31)19-3-6-25(27)34(18-19)26(28)36-23-4-5-24-20(14-23)13-22(16-29-24)33-8-2-7-32(9-10-33)11-12-35/h3-6,13-18,27-28,35H,2,7-12H2,1H3/b27-25+,28-26+.
What are the key properties of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate has a molecular weight of 502.65 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is sourced from PubChem (CID 135233179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).