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

C25H28N4O2S — CID 44535246

IUPAC(1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5s4)CC3)c2c1
InChIInChI=1S/C25H28N4O2S/c1-31-18-6-7-21-20(14-18)19(8-11-26-21)23(30)16-29-12-9-17(10-13-29)27-15-25-28-22-4-2-3-5-24(22)32-25/h2-8,11,14,17,23,27,30H,9-10,12-13,15-16H2,1H3/t23-/m0/s1
InChIKeyLCUGSNBFNNYYOF-QHCPKHFHSA-N
MW448.59 g/mol
LogP4.14
Rot. Bonds7

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

(1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (PubChem CID 44535246) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
PubChem CID44535246
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5s4)CC3)c2c1
InChIInChI=1S/C25H28N4O2S/c1-31-18-6-7-21-20(14-18)19(8-11-26-21)23(30)16-29-12-9-17(10-13-29)27-15-25-28-22-4-2-3-5-24(22)32-25/h2-8,11,14,17,23,27,30H,9-10,12-13,15-16H2,1H3/t23-/m0/s1
InChIKeyLCUGSNBFNNYYOF-QHCPKHFHSA-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-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (CID 44535246) is (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5s4)CC3)c2c1.
What is the InChIKey of (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The InChIKey is LCUGSNBFNNYYOF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-31-18-6-7-21-20(14-18)19(8-11-26-21)23(30)16-29-12-9-17(10-13-29)27-15-25-28-22-4-2-3-5-24(22)32-25/h2-8,11,14,17,23,27,30H,9-10,12-13,15-16H2,1H3/t23-/m0/s1.
What are the key properties of (1R)-2-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
(1R)-2-[4-(1,3-benzothiazol-2-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-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 44535246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).