[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone

C16H19N3O2S — CID 99618792

IUPAC[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)[C@@H](C)C1
InChIInChI=1S/C16H19N3O2S/c1-10-7-8-19(11(2)9-10)15(20)13-5-3-12(4-6-13)14-17-18-16(22)21-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyCKZSJWWLUYIBGT-MNOVXSKESA-N
MW317.41 g/mol
LogP3.66
Rot. Bonds2

About [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone

[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 99618792) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID99618792
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)[C@@H](C)C1
InChIInChI=1S/C16H19N3O2S/c1-10-7-8-19(11(2)9-10)15(20)13-5-3-12(4-6-13)14-17-18-16(22)21-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyCKZSJWWLUYIBGT-MNOVXSKESA-N
XLogP3.66
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone (CID 99618792) is [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone is C[C@@H]1CCN(C(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)[C@@H](C)C1.
What is the InChIKey of [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is CKZSJWWLUYIBGT-MNOVXSKESA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-7-8-19(11(2)9-10)15(20)13-5-3-12(4-6-13)14-17-18-16(22)21-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,22)/t10-,11+/m1/s1.
What are the key properties of [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone?
[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 317.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-dimethylpiperidin-1-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 99618792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).