(1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride

C25H31ClFN5O2S — CID 44529192

IUPAC(1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1.Cl
InChIInChI=1S/C25H30FN5O2S.ClH/c1-33-23-5-3-19-25(30-23)24(18(26)14-29-19)21(32)15-31-9-6-17(7-10-31)28-13-16-2-4-22-20(12-16)27-8-11-34-22;/h2-5,12,14,17,21,27-28,32H,6-11,13,15H2,1H3;1H/t21-;/m0./s1
InChIKeyXECRVGFVCFUDKF-BOXHHOBZSA-N
MW520.07 g/mol
LogP4.00
Rot. Bonds7

About (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride

(1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride (PubChem CID 44529192) has the molecular formula C25H31ClFN5O2S and a molecular weight of 520.07 g/mol. Its IUPAC name is (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride
PubChem CID44529192
Molecular FormulaC25H31ClFN5O2S
Molecular Weight520.07 g/mol
Exact Mass519.19
IUPAC Name(1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride
SMILESCOc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1.Cl
InChIInChI=1S/C25H30FN5O2S.ClH/c1-33-23-5-3-19-25(30-23)24(18(26)14-29-19)21(32)15-31-9-6-17(7-10-31)28-13-16-2-4-22-20(12-16)27-8-11-34-22;/h2-5,12,14,17,21,27-28,32H,6-11,13,15H2,1H3;1H/t21-;/m0./s1
InChIKeyXECRVGFVCFUDKF-BOXHHOBZSA-N
XLogP4.00
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride?
The IUPAC name of (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride (CID 44529192) is (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride.
What is the SMILES notation for (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride?
The canonical SMILES for (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride is COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1.Cl.
What is the InChIKey of (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride?
The InChIKey is XECRVGFVCFUDKF-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H30FN5O2S.ClH/c1-33-23-5-3-19-25(30-23)24(18(26)14-29-19)21(32)15-31-9-6-17(7-10-31)28-13-16-2-4-22-20(12-16)27-8-11-34-22;/h2-5,12,14,17,21,27-28,32H,6-11,13,15H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride?
(1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride has a molecular weight of 520.07 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethylamino)piperidin-1-yl]-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;hydrochloride is sourced from PubChem (CID 44529192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).