(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol

C20H26N6OS — CID 30881633

IUPAC(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2cn(CC3CCN(c4nc5ccccc5s4)CC3)nn2)C1
InChIInChI=1S/C20H26N6OS/c27-17-7-8-24(14-17)12-16-13-26(23-22-16)11-15-5-9-25(10-6-15)20-21-18-3-1-2-4-19(18)28-20/h1-4,13,15,17,27H,5-12,14H2/t17-/m0/s1
InChIKeyJRXCHTCNDVYETN-KRWDZBQOSA-N
MW398.54 g/mol
LogP2.37
Rot. Bonds5

About (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 30881633) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID30881633
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2cn(CC3CCN(c4nc5ccccc5s4)CC3)nn2)C1
InChIInChI=1S/C20H26N6OS/c27-17-7-8-24(14-17)12-16-13-26(23-22-16)11-15-5-9-25(10-6-15)20-21-18-3-1-2-4-19(18)28-20/h1-4,13,15,17,27H,5-12,14H2/t17-/m0/s1
InChIKeyJRXCHTCNDVYETN-KRWDZBQOSA-N
XLogP2.37
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol 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

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone
CID 42191605
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-2,6-dimethylmorpholine
CID 133338553
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine
CID 19749640

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol (CID 30881633) is (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2cn(CC3CCN(c4nc5ccccc5s4)CC3)nn2)C1.
What is the InChIKey of (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is JRXCHTCNDVYETN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N6OS/c27-17-7-8-24(14-17)12-16-13-26(23-22-16)11-15-5-9-25(10-6-15)20-21-18-3-1-2-4-19(18)28-20/h1-4,13,15,17,27H,5-12,14H2/t17-/m0/s1.
What are the key properties of (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 398.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 30881633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).