1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one

C22H27NOS — CID 53263123

IUPAC1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
SMILESCCCCN1C(=O)CCC(Sc2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C22H27NOS/c1-3-4-16-23-21(24)15-14-20(22(23)18-8-6-5-7-9-18)25-19-12-10-17(2)11-13-19/h5-13,20,22H,3-4,14-16H2,1-2H3
InChIKeyBJNJORPGGUCFBV-UHFFFAOYSA-N
MW353.53 g/mol
LogP5.62
Rot. Bonds6

About 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one

1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one (PubChem CID 53263123) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
PubChem CID53263123
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
SMILESCCCCN1C(=O)CCC(Sc2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C22H27NOS/c1-3-4-16-23-21(24)15-14-20(22(23)18-8-6-5-7-9-18)25-19-12-10-17(2)11-13-19/h5-13,20,22H,3-4,14-16H2,1-2H3
InChIKeyBJNJORPGGUCFBV-UHFFFAOYSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
The IUPAC name of 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one (CID 53263123) is 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one.
What is the SMILES notation for 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
The canonical SMILES for 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one is CCCCN1C(=O)CCC(Sc2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
The InChIKey is BJNJORPGGUCFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-3-4-16-23-21(24)15-14-20(22(23)18-8-6-5-7-9-18)25-19-12-10-17(2)11-13-19/h5-13,20,22H,3-4,14-16H2,1-2H3.
What are the key properties of 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one has a molecular weight of 353.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one is sourced from PubChem (CID 53263123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).