N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide

C14H20N2O2S — CID 70762743

IUPACN-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(CC(=O)N[C@@H]2CCNC[C@H]2O)c1
InChIInChI=1S/C14H20N2O2S/c1-19-11-4-2-3-10(7-11)8-14(18)16-12-5-6-15-9-13(12)17/h2-4,7,12-13,15,17H,5-6,8-9H2,1H3,(H,16,18)/t12-,13-/m1/s1
InChIKeyJJEMEXAXYAPBRG-CHWSQXEVSA-N
MW280.39 g/mol
LogP0.79
Rot. Bonds4

About N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide

N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide (PubChem CID 70762743) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide
PubChem CID70762743
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(CC(=O)N[C@@H]2CCNC[C@H]2O)c1
InChIInChI=1S/C14H20N2O2S/c1-19-11-4-2-3-10(7-11)8-14(18)16-12-5-6-15-9-13(12)17/h2-4,7,12-13,15,17H,5-6,8-9H2,1H3,(H,16,18)/t12-,13-/m1/s1
InChIKeyJJEMEXAXYAPBRG-CHWSQXEVSA-N
XLogP0.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide (CID 70762743) is N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide is CSc1cccc(CC(=O)N[C@@H]2CCNC[C@H]2O)c1.
What is the InChIKey of N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide?
The InChIKey is JJEMEXAXYAPBRG-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19-11-4-2-3-10(7-11)8-14(18)16-12-5-6-15-9-13(12)17/h2-4,7,12-13,15,17H,5-6,8-9H2,1H3,(H,16,18)/t12-,13-/m1/s1.
What are the key properties of N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide?
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide has a molecular weight of 280.39 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 70762743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).