(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one

C13H20N2O3S2 — CID 94200885

IUPAC(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nccs2)C1
InChIInChI=1S/C13H20N2O3S2/c1-9-6-10(2)8-15(7-9)12(16)11(3)20(17,18)13-14-4-5-19-13/h4-5,9-11H,6-8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyUSOHIVDURPMIHW-OUAUKWLOSA-N
MW316.45 g/mol
LogP1.81
Rot. Bonds3

About (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one

(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one (PubChem CID 94200885) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one
PubChem CID94200885
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nccs2)C1
InChIInChI=1S/C13H20N2O3S2/c1-9-6-10(2)8-15(7-9)12(16)11(3)20(17,18)13-14-4-5-19-13/h4-5,9-11H,6-8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyUSOHIVDURPMIHW-OUAUKWLOSA-N
XLogP1.81
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one?
The IUPAC name of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one (CID 94200885) is (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one.
What is the SMILES notation for (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one?
The canonical SMILES for (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one is C[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nccs2)C1.
What is the InChIKey of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one?
The InChIKey is USOHIVDURPMIHW-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-9-6-10(2)8-15(7-9)12(16)11(3)20(17,18)13-14-4-5-19-13/h4-5,9-11H,6-8H2,1-3H3/t9-,10+,11-/m1/s1.
What are the key properties of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one?
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one has a molecular weight of 316.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1,3-thiazol-2-ylsulfonyl)propan-1-one is sourced from PubChem (CID 94200885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).