[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone

C17H21N3O2S — CID 125118111

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](O)CN1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O2S/c21-12-9-14(18-10-12)17(22)20-7-5-11(6-8-20)16-19-13-3-1-2-4-15(13)23-16/h1-4,11-12,14,18,21H,5-10H2/t12-,14-/m0/s1
InChIKeyGGJLCSWXYXDHPP-JSGCOSHPSA-N
MW331.44 g/mol
LogP1.73
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 125118111) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID125118111
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](O)CN1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O2S/c21-12-9-14(18-10-12)17(22)20-7-5-11(6-8-20)16-19-13-3-1-2-4-15(13)23-16/h1-4,11-12,14,18,21H,5-10H2/t12-,14-/m0/s1
InChIKeyGGJLCSWXYXDHPP-JSGCOSHPSA-N
XLogP1.73
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone 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)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119830406
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 56906672
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830399
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046487
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 18090174

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone (CID 125118111) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](O)CN1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is GGJLCSWXYXDHPP-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-12-9-14(18-10-12)17(22)20-7-5-11(6-8-20)16-19-13-3-1-2-4-15(13)23-16/h1-4,11-12,14,18,21H,5-10H2/t12-,14-/m0/s1.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 125118111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).