(3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C18H23NOS — CID 133114948

IUPAC(3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccc(CN2CC[C@H](c3sccc3C)[C@@H](O)C2)cc1
InChIInChI=1S/C18H23NOS/c1-13-3-5-15(6-4-13)11-19-9-7-16(17(20)12-19)18-14(2)8-10-21-18/h3-6,8,10,16-17,20H,7,9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyBZJHGGDLIBUFQF-IRXDYDNUSA-N
MW301.46 g/mol
LogP3.72
Rot. Bonds3

About (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 133114948) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID133114948
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name(3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccc(CN2CC[C@H](c3sccc3C)[C@@H](O)C2)cc1
InChIInChI=1S/C18H23NOS/c1-13-3-5-15(6-4-13)11-19-9-7-16(17(20)12-19)18-14(2)8-10-21-18/h3-6,8,10,16-17,20H,7,9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyBZJHGGDLIBUFQF-IRXDYDNUSA-N
XLogP3.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 133114948) is (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccc(CN2CC[C@H](c3sccc3C)[C@@H](O)C2)cc1.
What is the InChIKey of (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is BZJHGGDLIBUFQF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23NOS/c1-13-3-5-15(6-4-13)11-19-9-7-16(17(20)12-19)18-14(2)8-10-21-18/h3-6,8,10,16-17,20H,7,9,11-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 301.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 133114948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).