1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one

C18H23N3OS — CID 133326124

IUPAC1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3OS/c22-17-7-3-4-10-21(17)13-14-8-11-20(12-9-14)18-19-15-5-1-2-6-16(15)23-18/h1-2,5-6,14H,3-4,7-13H2
InChIKeySBSRNRJBXNURRM-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.53
Rot. Bonds3

About 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one

1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one (PubChem CID 133326124) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
PubChem CID133326124
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3OS/c22-17-7-3-4-10-21(17)13-14-8-11-20(12-9-14)18-19-15-5-1-2-6-16(15)23-18/h1-2,5-6,14H,3-4,7-13H2
InChIKeySBSRNRJBXNURRM-UHFFFAOYSA-N
XLogP3.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
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]-N'-propan-2-yloxamide
CID 121107882
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 90609321
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
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
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
3-[2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one
CID 72940699

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one (CID 133326124) is 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one is O=C1CCCCN1CC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one?
The InChIKey is SBSRNRJBXNURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c22-17-7-3-4-10-21(17)13-14-8-11-20(12-9-14)18-19-15-5-1-2-6-16(15)23-18/h1-2,5-6,14H,3-4,7-13H2.
What are the key properties of 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one?
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one has a molecular weight of 329.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one is sourced from PubChem (CID 133326124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).