6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride

C26H30ClFN4O3S — CID 44529256

About 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride

6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 44529256) has the molecular formula C26H30ClFN4O3S and a molecular weight of 533.07 g/mol. Its IUPAC name is 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
• PubChem CID: 44529256
• Molecular Formula: C26H30ClFN4O3S
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.17
• IUPAC Name: 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
• SMILES: COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.Cl
• InChI: InChI=1S/C26H29FN4O3S.ClH/c1-34-18-3-4-21-19(11-18)26(20(27)13-29-21)23(32)14-31-8-6-17(7-9-31)28-12-16-2-5-24-22(10-16)30-25(33)15-35-24;/h2-5,10-11,13,17,23,28,32H,6-9,12,14-15H2,1H3,(H,30,33);1H/t23-;/m1./s1
• InChIKey: RXTYCMOLAWIXHY-GNAFDRTKSA-N
• XLogP: 4.14
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The IUPAC name of 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 44529256) is 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

What is the SMILES notation for 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The canonical SMILES for 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride is COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.Cl.

What is the InChIKey of 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

The InChIKey is RXTYCMOLAWIXHY-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H29FN4O3S.ClH/c1-34-18-3-4-21-19(11-18)26(20(27)13-29-21)23(32)14-31-8-6-17(7-9-31)28-12-16-2-5-24-22(10-16)30-25(33)15-35-24;/h2-5,10-11,13,17,23,28,32H,6-9,12,14-15H2,1H3,(H,30,33);1H/t23-;/m1./s1.

What are the key properties of 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?

6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 533.07 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[(2S)-2-(3-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 44529256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).