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

C17H23Cl2N3O2S — CID 119830406

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC(O)CN1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O2S.2ClH/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;2*1H
InChIKeyPAVCLCPPYRNOJG-UHFFFAOYSA-N
MW404.36 g/mol
LogP2.57
Rot. Bonds2

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (PubChem CID 119830406) has the molecular formula C17H23Cl2N3O2S and a molecular weight of 404.36 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
PubChem CID119830406
Molecular FormulaC17H23Cl2N3O2S
Molecular Weight404.36 g/mol
Exact Mass403.09
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC(O)CN1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O2S.2ClH/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;2*1H
InChIKeyPAVCLCPPYRNOJG-UHFFFAOYSA-N
XLogP2.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125118111
[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
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366
[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-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119830419
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (CID 119830406) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is Cl.Cl.O=C(C1CC(O)CN1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The InChIKey is PAVCLCPPYRNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.2ClH/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;2*1H.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride has a molecular weight of 404.36 g/mol, XLogP of 2.57, 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]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 119830406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).