(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one

C16H20N2OS2 — CID 39713582

IUPAC(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@H](C)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C16H20N2OS2/c1-11(20-2)16(19)18-9-5-6-12(10-18)15-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyQBUZLVMVXNNFEW-VXGBXAGGSA-N
MW320.48 g/mol
LogP3.75
Rot. Bonds3

About (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one

(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 39713582) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID39713582
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@H](C)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C16H20N2OS2/c1-11(20-2)16(19)18-9-5-6-12(10-18)15-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyQBUZLVMVXNNFEW-VXGBXAGGSA-N
XLogP3.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one with MolForge

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
N-[(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 26001801
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357194
(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 95348209
(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 135957909
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 39713582) is (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one is CS[C@H](C)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is QBUZLVMVXNNFEW-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-11(20-2)16(19)18-9-5-6-12(10-18)15-17-13-7-3-4-8-14(13)21-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 320.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 39713582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).