1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone

C18H21NO3S — CID 56703020

IUPAC1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)Cc2ccc(O)cc2)C[C@H]1O
InChIInChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyHGNVKWJMZNDPDQ-HZPDHXFCSA-N
MW331.44 g/mol
LogP2.68
Rot. Bonds3

About 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone

1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone (PubChem CID 56703020) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
PubChem CID56703020
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)Cc2ccc(O)cc2)C[C@H]1O
InChIInChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyHGNVKWJMZNDPDQ-HZPDHXFCSA-N
XLogP2.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone (CID 56703020) is 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone is Cc1ccsc1[C@@H]1CCN(C(=O)Cc2ccc(O)cc2)C[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
The InChIKey is HGNVKWJMZNDPDQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone has a molecular weight of 331.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 56703020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).