[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

C18H21N3O2S — CID 16672954

IUPAC[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCC(O)(c3ccccc3C)CC2)cn1
InChIInChI=1S/C18H21N3O2S/c1-13-5-3-4-6-15(13)18(23)7-9-21(10-8-18)16(22)14-11-19-17(24-2)20-12-14/h3-6,11-12,23H,7-10H2,1-2H3
InChIKeyPNGCFVLTHJBWCZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.63
Rot. Bonds3

About [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 16672954) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID16672954
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCC(O)(c3ccccc3C)CC2)cn1
InChIInChI=1S/C18H21N3O2S/c1-13-5-3-4-6-15(13)18(23)7-9-21(10-8-18)16(22)14-11-19-17(24-2)20-12-14/h3-6,11-12,23H,7-10H2,1-2H3
InChIKeyPNGCFVLTHJBWCZ-UHFFFAOYSA-N
XLogP2.63
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (CID 16672954) is [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is CSc1ncc(C(=O)N2CCC(O)(c3ccccc3C)CC2)cn1.
What is the InChIKey of [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is PNGCFVLTHJBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-5-3-4-6-15(13)18(23)7-9-21(10-8-18)16(22)14-11-19-17(24-2)20-12-14/h3-6,11-12,23H,7-10H2,1-2H3.
What are the key properties of [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 16672954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).