2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone

C13H20N2O2S — CID 60623834

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-10-12(11(2)17-14-10)8-18-9-13(16)15-6-4-3-5-7-15/h3-9H2,1-2H3
InChIKeyIZMJYKBQWAPFCH-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.54
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 60623834) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID60623834
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESCc1noc(C)c1CSCC(=O)N1CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-10-12(11(2)17-14-10)8-18-9-13(16)15-6-4-3-5-7-15/h3-9H2,1-2H3
InChIKeyIZMJYKBQWAPFCH-UHFFFAOYSA-N
XLogP2.54
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 60623834) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone is Cc1noc(C)c1CSCC(=O)N1CCCCC1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is IZMJYKBQWAPFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-12(11(2)17-14-10)8-18-9-13(16)15-6-4-3-5-7-15/h3-9H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 268.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 60623834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).