6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

C26H28F3N5O3S — CID 68565786

IUPAC6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(C(O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)(C(F)(F)F)CC3)c2n1
InChIInChI=1S/C26H28F3N5O3S/c1-37-23-5-3-18-24(33-23)17(6-9-30-18)20(35)14-34-10-7-25(8-11-34,26(27,28)29)31-13-16-2-4-21-19(12-16)32-22(36)15-38-21/h2-6,9,12,20,31,35H,7-8,10-11,13-15H2,1H3,(H,32,36)
InChIKeyQOBMMWLLEVUEAB-UHFFFAOYSA-N
MW547.60 g/mol
LogP3.90
Rot. Bonds7

About 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 68565786) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID68565786
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(C(O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)(C(F)(F)F)CC3)c2n1
InChIInChI=1S/C26H28F3N5O3S/c1-37-23-5-3-18-24(33-23)17(6-9-30-18)20(35)14-34-10-7-25(8-11-34,26(27,28)29)31-13-16-2-4-21-19(12-16)32-22(36)15-38-21/h2-6,9,12,20,31,35H,7-8,10-11,13-15H2,1H3,(H,32,36)
InChIKeyQOBMMWLLEVUEAB-UHFFFAOYSA-N
XLogP3.90
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 68565786) is 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)(C(F)(F)F)CC3)c2n1.
What is the InChIKey of 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is QOBMMWLLEVUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-37-23-5-3-18-24(33-23)17(6-9-30-18)20(35)14-34-10-7-25(8-11-34,26(27,28)29)31-13-16-2-4-21-19(12-16)32-22(36)15-38-21/h2-6,9,12,20,31,35H,7-8,10-11,13-15H2,1H3,(H,32,36).
What are the key properties of 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 547.60 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 68565786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).