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

C17H23N3O3S — CID 157039038

IUPAC(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@H]2CCN(c3nc4ccccc4s3)C2)C[C@@H]1O
InChIInChI=1S/C17H23N3O3S/c21-13-9-19(10-14(22)16(13)23)7-11-5-6-20(8-11)17-18-12-3-1-2-4-15(12)24-17/h1-4,11,13-14,16,21-23H,5-10H2/t11-,13-,14+,16?/m1/s1
InChIKeyMZTCVFOCLORGHU-ILMGOGQSSA-N
MW349.46 g/mol
LogP0.52
Rot. Bonds3

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

(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039038) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039038
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@H]2CCN(c3nc4ccccc4s3)C2)C[C@@H]1O
InChIInChI=1S/C17H23N3O3S/c21-13-9-19(10-14(22)16(13)23)7-11-5-6-20(8-11)17-18-12-3-1-2-4-15(12)24-17/h1-4,11,13-14,16,21-23H,5-10H2/t11-,13-,14+,16?/m1/s1
InChIKeyMZTCVFOCLORGHU-ILMGOGQSSA-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

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Related Compounds

1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157038896
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
1-[[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039074
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
CID 30881633
4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-2,6-dimethylmorpholine
CID 133338553
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039038) is (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(C[C@H]2CCN(c3nc4ccccc4s3)C2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is MZTCVFOCLORGHU-ILMGOGQSSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-13-9-19(10-14(22)16(13)23)7-11-5-6-20(8-11)17-18-12-3-1-2-4-15(12)24-17/h1-4,11,13-14,16,21-23H,5-10H2/t11-,13-,14+,16?/m1/s1.
What are the key properties of (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-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 (3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).