(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol

C19H27N3O3S — CID 155302780

IUPAC(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCCN(c2cccc3scnc23)C1
InChIInChI=1S/C19H27N3O3S/c1-12-18(24)19(25)15(23)10-22(12)9-13-4-3-7-21(8-13)14-5-2-6-16-17(14)20-11-26-16/h2,5-6,11-13,15,18-19,23-25H,3-4,7-10H2,1H3/t12-,13+,15+,18-,19-/m1/s1
InChIKeyXARHUZGJIPQUAR-JNGUWMMZSA-N
MW377.51 g/mol
LogP1.30
Rot. Bonds3

About (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 155302780) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol
PubChem CID155302780
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCCN(c2cccc3scnc23)C1
InChIInChI=1S/C19H27N3O3S/c1-12-18(24)19(25)15(23)10-22(12)9-13-4-3-7-21(8-13)14-5-2-6-16-17(14)20-11-26-16/h2,5-6,11-13,15,18-19,23-25H,3-4,7-10H2,1H3/t12-,13+,15+,18-,19-/m1/s1
InChIKeyXARHUZGJIPQUAR-JNGUWMMZSA-N
XLogP1.30
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157038896
2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286680
(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-(4-methyl-3-pyridinyl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 165109184
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-(5-propan-2-yl-1,3-thiazol-2-yl)piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039464
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174513014
[1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117026126
(2R,3R,4R,5S)-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 175208322
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039629
(2R,3R,4R,5S)-1-(2-cyclohexylethyl)-2-methylpiperidine-3,4,5-triol
CID 155286513
1-[(4-ethenylcyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
CID 155721040
[1-(2-aminophenyl)piperidin-3-yl]methanol
CID 43590222
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498448

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol (CID 155302780) is (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCCN(c2cccc3scnc23)C1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is XARHUZGJIPQUAR-JNGUWMMZSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-12-18(24)19(25)15(23)10-22(12)9-13-4-3-7-21(8-13)14-5-2-6-16-17(14)20-11-26-16/h2,5-6,11-13,15,18-19,23-25H,3-4,7-10H2,1H3/t12-,13+,15+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 377.51 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 155302780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).