6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione

C26H30N4O3S — CID 87801455

IUPAC6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
SMILESCOc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4)oc(=S)n5C)CC3)c2c1
InChIInChI=1S/C26H30N4O3S/c1-29-23-6-3-17(13-25(23)33-26(29)34)15-28-18-8-11-30(12-9-18)16-24(31)20-7-10-27-22-5-4-19(32-2)14-21(20)22/h3-7,10,13-14,18,24,28,31H,8-9,11-12,15-16H2,1-2H3/t24-/m1/s1
InChIKeyGNWHDFGJPRKJTC-XMMPIXPASA-N
MW478.62 g/mol
LogP4.35
Rot. Bonds7

About 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione

6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione (PubChem CID 87801455) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
PubChem CID87801455
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
SMILESCOc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4)oc(=S)n5C)CC3)c2c1
InChIInChI=1S/C26H30N4O3S/c1-29-23-6-3-17(13-25(23)33-26(29)34)15-28-18-8-11-30(12-9-18)16-24(31)20-7-10-27-22-5-4-19(32-2)14-21(20)22/h3-7,10,13-14,18,24,28,31H,8-9,11-12,15-16H2,1-2H3/t24-/m1/s1
InChIKeyGNWHDFGJPRKJTC-XMMPIXPASA-N
XLogP4.35
TPSA75.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
2-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]quinolin-8-ol
CID 68982536
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
1-(6-methoxyquinolin-4-yl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethylamino)piperidin-1-yl]ethanol
CID 22281705
(1R)-2-[4-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 44535223
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethanol
CID 10184310
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one
CID 44535820
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one;hydrochloride
CID 44535819
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[[5-(trifluoromethyl)thieno[3,2-b]pyridin-6-yl]methylamino]piperidin-1-yl]ethanol
CID 44535718
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione?
The IUPAC name of 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) is 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione is COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4)oc(=S)n5C)CC3)c2c1.
What is the InChIKey of 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione?
The InChIKey is GNWHDFGJPRKJTC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-29-23-6-3-17(13-25(23)33-26(29)34)15-28-18-8-11-30(12-9-18)16-24(31)20-7-10-27-22-5-4-19(32-2)14-21(20)22/h3-7,10,13-14,18,24,28,31H,8-9,11-12,15-16H2,1-2H3/t24-/m1/s1.
What are the key properties of 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione?
6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione has a molecular weight of 478.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 87801455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).