[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

C19H23NO3S — CID 50980278

IUPAC[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1
InChIInChI=1S/C19H23NO3S/c1-12-4-5-17(23-3)15(10-12)19(22)20-8-6-14(16(21)11-20)18-13(2)7-9-24-18/h4-5,7,9-10,14,16,21H,6,8,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyVCDZOGXJGNDDRW-GDBMZVCRSA-N
MW345.46 g/mol
LogP3.36
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 50980278) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
PubChem CID50980278
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1
InChIInChI=1S/C19H23NO3S/c1-12-4-5-17(23-3)15(10-12)19(22)20-8-6-14(16(21)11-20)18-13(2)7-9-24-18/h4-5,7,9-10,14,16,21H,6,8,11H2,1-3H3/t14-,16-/m1/s1
InChIKeyVCDZOGXJGNDDRW-GDBMZVCRSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (CID 50980278) is [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1CC[C@@H](c2sccc2C)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is VCDZOGXJGNDDRW-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12-4-5-17(23-3)15(10-12)19(22)20-8-6-14(16(21)11-20)18-13(2)7-9-24-18/h4-5,7,9-10,14,16,21H,6,8,11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 345.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 50980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).