2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol

C25H29N5O2S — CID 58603132

IUPAC2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)CN3CCC[C@@H](CNCc4ccc5nsnc5c4)C3)c2c1
InChIInChI=1S/C25H29N5O2S/c1-32-19-5-7-22-21(12-19)20(8-9-27-22)25(31)16-30-10-2-3-18(15-30)14-26-13-17-4-6-23-24(11-17)29-33-28-23/h4-9,11-12,18,25-26,31H,2-3,10,13-16H2,1H3/t18-,25?/m0/s1
InChIKeyCORYTBMOQIUJDA-CPFIQGLUSA-N
MW463.61 g/mol
LogP3.78
Rot. Bonds8

About 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol

2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (PubChem CID 58603132) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
PubChem CID58603132
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)CN3CCC[C@@H](CNCc4ccc5nsnc5c4)C3)c2c1
InChIInChI=1S/C25H29N5O2S/c1-32-19-5-7-22-21(12-19)20(8-9-27-22)25(31)16-30-10-2-3-18(15-30)14-26-13-17-4-6-23-24(11-17)29-33-28-23/h4-9,11-12,18,25-26,31H,2-3,10,13-16H2,1H3/t18-,25?/m0/s1
InChIKeyCORYTBMOQIUJDA-CPFIQGLUSA-N
XLogP3.78
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol with MolForge

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Related Compounds

2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603135
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104563
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
2-[5-(hydroxymethyl)-1,4-diazocan-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 142884528
6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
CID 87801455
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
3-(dibenzylamino)-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-2-one
CID 68565740
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid
CID 44535638
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 91351616
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 58989612
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (CID 58603132) is 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is COc1ccc2nccc(C(O)CN3CCC[C@@H](CNCc4ccc5nsnc5c4)C3)c2c1.
What is the InChIKey of 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The InChIKey is CORYTBMOQIUJDA-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-32-19-5-7-22-21(12-19)20(8-9-27-22)25(31)16-30-10-2-3-18(15-30)14-26-13-17-4-6-23-24(11-17)29-33-28-23/h4-9,11-12,18,25-26,31H,2-3,10,13-16H2,1H3/t18-,25?/m0/s1.
What are the key properties of 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol has a molecular weight of 463.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 58603132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).