3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one

C17H23NO3S — CID 23723979

IUPAC3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C17H23NO3S/c1-21-11-9-16(19)18-10-5-6-13(12-18)17(20)14-7-3-4-8-15(14)22-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3
InChIKeyCKICHQQGDQAREF-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.87
Rot. Bonds6

About 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one

3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 23723979) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
PubChem CID23723979
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C17H23NO3S/c1-21-11-9-16(19)18-10-5-6-13(12-18)17(20)14-7-3-4-8-15(14)22-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3
InChIKeyCKICHQQGDQAREF-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one (CID 23723979) is 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one is COCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1.
What is the InChIKey of 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is CKICHQQGDQAREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-21-11-9-16(19)18-10-5-6-13(12-18)17(20)14-7-3-4-8-15(14)22-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3.
What are the key properties of 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 321.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 23723979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).