methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate

C18H23N3O2S — CID 136589227

IUPACmethyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3O2S/c1-23-17(22)15-6-4-10-21(15)13-8-11-20(12-9-13)18-19-14-5-2-3-7-16(14)24-18/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t15-/m0/s1
InChIKeySVYJKXBUQIFLKR-HNNXBMFYSA-N
MW345.47 g/mol
LogP2.90
Rot. Bonds3

About methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 136589227) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID136589227
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3O2S/c1-23-17(22)15-6-4-10-21(15)13-8-11-20(12-9-13)18-19-14-5-2-3-7-16(14)24-18/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t15-/m0/s1
InChIKeySVYJKXBUQIFLKR-HNNXBMFYSA-N
XLogP2.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate 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

methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate (CID 136589227) is methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is SVYJKXBUQIFLKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-17(22)15-6-4-10-21(15)13-8-11-20(12-9-13)18-19-14-5-2-3-7-16(14)24-18/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 136589227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).