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

C25H27N7OS — CID 135233203

IUPAC[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCC(OC)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H]
InChIInChI=1S/C25H27N7OS/c1-30-15-19(13-29-30)17-3-6-24(26)32(16-17)25(27)34-22-4-5-23-18(12-22)11-20(14-28-23)31-9-7-21(33-2)8-10-31/h3-6,11-16,21,26-27H,7-10H2,1-2H3/b26-24+,27-25+
InChIKeyHZQPDTJPWPPLBM-OWUYFMIJSA-N
MW473.61 g/mol
LogP4.11
Rot. Bonds4

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

[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (PubChem CID 135233203) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.

Molecular Properties

Compound Name[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
PubChem CID135233203
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCC(OC)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H]
InChIInChI=1S/C25H27N7OS/c1-30-15-19(13-29-30)17-3-6-24(26)32(16-17)25(27)34-22-4-5-23-18(12-22)11-20(14-28-23)31-9-7-21(33-2)8-10-31/h3-6,11-16,21,26-27H,7-10H2,1-2H3/b26-24+,27-25+
InChIKeyHZQPDTJPWPPLBM-OWUYFMIJSA-N
XLogP4.11
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The IUPAC name of [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (CID 135233203) is [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.
What is the SMILES notation for [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The canonical SMILES for [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(N3CCC(OC)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H].
What is the InChIKey of [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The InChIKey is HZQPDTJPWPPLBM-OWUYFMIJSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-30-15-19(13-29-30)17-3-6-24(26)32(16-17)25(27)34-22-4-5-23-18(12-22)11-20(14-28-23)31-9-7-21(33-2)8-10-31/h3-6,11-16,21,26-27H,7-10H2,1-2H3/b26-24+,27-25+.
What are the key properties of [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate has a molecular weight of 473.61 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is sourced from PubChem (CID 135233203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).