6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

C25H30ClN5O2S — CID 44536893

IUPAC6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl
InChIInChI=1S/C25H29N5O2S.ClH/c1-32-19-3-4-21-20(14-19)22(7-11-27-21)30-12-8-17(9-13-30)6-10-26-15-18-2-5-23-25(28-18)29-24(31)16-33-23;/h2-5,7,11,14,17,26H,6,8-10,12-13,15-16H2,1H3,(H,28,29,31);1H
InChIKeyRUOIJROVVTWZQD-UHFFFAOYSA-N
MW500.07 g/mol
LogP4.50
Rot. Bonds7

About 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 44536893) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
PubChem CID44536893
Molecular FormulaC25H30ClN5O2S
Molecular Weight500.07 g/mol
Exact Mass499.18
IUPAC Name6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl
InChIInChI=1S/C25H29N5O2S.ClH/c1-32-19-3-4-21-20(14-19)22(7-11-27-21)30-12-8-17(9-13-30)6-10-26-15-18-2-5-23-25(28-18)29-24(31)16-33-23;/h2-5,7,11,14,17,26H,6,8-10,12-13,15-16H2,1H3,(H,28,29,31);1H
InChIKeyRUOIJROVVTWZQD-UHFFFAOYSA-N
XLogP4.50
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The IUPAC name of 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 44536893) is 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The canonical SMILES for 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2nccc(N3CCC(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1.Cl.
What is the InChIKey of 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
The InChIKey is RUOIJROVVTWZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S.ClH/c1-32-19-3-4-21-20(14-19)22(7-11-27-21)30-12-8-17(9-13-30)6-10-26-15-18-2-5-23-25(28-18)29-24(31)16-33-23;/h2-5,7,11,14,17,26H,6,8-10,12-13,15-16H2,1H3,(H,28,29,31);1H.
What are the key properties of 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?
6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 500.07 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 44536893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).