1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

C17H23N3O3S — CID 157038896

IUPAC1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(C[C@@H]2CCN(c3cccc4scnc34)C2)CC(O)C1O
InChIInChI=1S/C17H23N3O3S/c21-13-8-19(9-14(22)17(13)23)6-11-4-5-20(7-11)12-2-1-3-15-16(12)18-10-24-15/h1-3,10-11,13-14,17,21-23H,4-9H2/t11-,13?,14?,17?/m0/s1
InChIKeyFCIQMYSTRKHVIW-WZQMPWGVSA-N
MW349.46 g/mol
LogP0.52
Rot. Bonds3

About 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157038896) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157038896
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(C[C@@H]2CCN(c3cccc4scnc34)C2)CC(O)C1O
InChIInChI=1S/C17H23N3O3S/c21-13-8-19(9-14(22)17(13)23)6-11-4-5-20(7-11)12-2-1-3-15-16(12)18-10-24-15/h1-3,10-11,13-14,17,21-23H,4-9H2/t11-,13?,14?,17?/m0/s1
InChIKeyFCIQMYSTRKHVIW-WZQMPWGVSA-N
XLogP0.52
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-1-[[(3R)-1-(1,3-benzothiazol-4-yl)piperidin-3-yl]methyl]-2-methylpiperidine-3,4,5-triol
CID 155302780
1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039204
1-[[(3R)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039268
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
1-[[(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039208
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174513014
(3S,5R)-1-[[(3S)-1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834402
1-[[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039074
(1-quinolin-8-ylpyrrolidin-3-yl)methanol
CID 64863292
[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol
CID 107806610
4-[4-[6-[4-(trifluoromethoxy)phenyl]hexyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498448
[1-(2-methyl-1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methanamine
CID 82383711

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157038896) is 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC1CN(C[C@@H]2CCN(c3cccc4scnc34)C2)CC(O)C1O.
What is the InChIKey of 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is FCIQMYSTRKHVIW-WZQMPWGVSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-13-8-19(9-14(22)17(13)23)6-11-4-5-20(7-11)12-2-1-3-15-16(12)18-10-24-15/h1-3,10-11,13-14,17,21-23H,4-9H2/t11-,13?,14?,17?/m0/s1.
What are the key properties of 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 349.46 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157038896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).