(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol

C25H28N4O2S — CID 10275591

IUPAC(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5scnc5c4)CC3)c2c1
InChIInChI=1S/C25H28N4O2S/c1-31-19-3-4-22-21(13-19)20(6-9-26-22)24(30)15-29-10-7-18(8-11-29)27-14-17-2-5-25-23(12-17)28-16-32-25/h2-6,9,12-13,16,18,24,27,30H,7-8,10-11,14-15H2,1H3/t24-/m0/s1
InChIKeyZOZREBDNNWIUES-DEOSSOPVSA-N
MW448.59 g/mol
LogP4.14
Rot. Bonds7

About (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol

(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (PubChem CID 10275591) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
PubChem CID10275591
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5scnc5c4)CC3)c2c1
InChIInChI=1S/C25H28N4O2S/c1-31-19-3-4-22-21(13-19)20(6-9-26-22)24(30)15-29-10-7-18(8-11-29)27-14-17-2-5-25-23(12-17)28-16-32-25/h2-6,9,12-13,16,18,24,27,30H,7-8,10-11,14-15H2,1H3/t24-/m0/s1
InChIKeyZOZREBDNNWIUES-DEOSSOPVSA-N
XLogP4.14
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (CID 10275591) is (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5scnc5c4)CC3)c2c1.
What is the InChIKey of (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The InChIKey is ZOZREBDNNWIUES-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-31-19-3-4-22-21(13-19)20(6-9-26-22)24(30)15-29-10-7-18(8-11-29)27-14-17-2-5-25-23(12-17)28-16-32-25/h2-6,9,12-13,16,18,24,27,30H,7-8,10-11,14-15H2,1H3/t24-/m0/s1.
What are the key properties of (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
(1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol has a molecular weight of 448.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(1,3-benzothiazol-5-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 10275591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).