1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone

C18H24N2O4S — CID 155503436

IUPAC1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2ccc3ncsc3c2)CC[C@H]1O
InChIInChI=1S/C18H24N2O4S/c1-24-8-2-6-18(11-21)10-20(7-5-16(18)22)17(23)13-3-4-14-15(9-13)25-12-19-14/h3-4,9,12,16,21-22H,2,5-8,10-11H2,1H3/t16-,18+/m1/s1
InChIKeyGHJAGBCYSIYPLA-AEFFLSMTSA-N
MW364.47 g/mol
LogP1.91
Rot. Bonds6

About 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 155503436) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID155503436
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2ccc3ncsc3c2)CC[C@H]1O
InChIInChI=1S/C18H24N2O4S/c1-24-8-2-6-18(11-21)10-20(7-5-16(18)22)17(23)13-3-4-14-15(9-13)25-12-19-14/h3-4,9,12,16,21-22H,2,5-8,10-11H2,1H3/t16-,18+/m1/s1
InChIKeyGHJAGBCYSIYPLA-AEFFLSMTSA-N
XLogP1.91
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 155497643
1-[3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 155496022
1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155496901
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
CID 70765958
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 155502443
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7276401

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (CID 155503436) is 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is COCCC[C@@]1(CO)CN(C(=O)c2ccc3ncsc3c2)CC[C@H]1O.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is GHJAGBCYSIYPLA-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-24-8-2-6-18(11-21)10-20(7-5-16(18)22)17(23)13-3-4-14-15(9-13)25-12-19-14/h3-4,9,12,16,21-22H,2,5-8,10-11H2,1H3/t16-,18+/m1/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 364.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155503436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).