1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

C16H21N3O2S — CID 38009868

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CCc2nnc(-c3ccsc3)o2)C1
InChIInChI=1S/C16H21N3O2S/c1-11-7-12(2)9-19(8-11)15(20)4-3-14-17-18-16(21-14)13-5-6-22-10-13/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyYEAVURXBDSYICH-VXGBXAGGSA-N
MW319.43 g/mol
LogP3.24
Rot. Bonds4

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 38009868) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
PubChem CID38009868
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CCc2nnc(-c3ccsc3)o2)C1
InChIInChI=1S/C16H21N3O2S/c1-11-7-12(2)9-19(8-11)15(20)4-3-14-17-18-16(21-14)13-5-6-22-10-13/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyYEAVURXBDSYICH-VXGBXAGGSA-N
XLogP3.24
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 38009868) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is C[C@@H]1C[C@@H](C)CN(C(=O)CCc2nnc(-c3ccsc3)o2)C1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
The InChIKey is YEAVURXBDSYICH-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-7-12(2)9-19(8-11)15(20)4-3-14-17-18-16(21-14)13-5-6-22-10-13/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 319.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 38009868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).