N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide

C16H17N3O3S — CID 71803884

IUPACN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide
SMILESCSc1ccc(C(O)CNC(=O)C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C16H17N3O3S/c1-23-13-6-4-11(5-7-13)14(20)10-18-15(21)16(22)19-12-3-2-8-17-9-12/h2-9,14,20H,10H2,1H3,(H,18,21)(H,19,22)
InChIKeyGCXGBGHPYOABMG-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.59
Rot. Bonds5

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide (PubChem CID 71803884) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide
PubChem CID71803884
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide
SMILESCSc1ccc(C(O)CNC(=O)C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C16H17N3O3S/c1-23-13-6-4-11(5-7-13)14(20)10-18-15(21)16(22)19-12-3-2-8-17-9-12/h2-9,14,20H,10H2,1H3,(H,18,21)(H,19,22)
InChIKeyGCXGBGHPYOABMG-UHFFFAOYSA-N
XLogP1.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide (CID 71803884) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide is CSc1ccc(C(O)CNC(=O)C(=O)Nc2cccnc2)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide?
The InChIKey is GCXGBGHPYOABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-23-13-6-4-11(5-7-13)14(20)10-18-15(21)16(22)19-12-3-2-8-17-9-12/h2-9,14,20H,10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide?
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide has a molecular weight of 331.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-pyridin-3-yloxamide is sourced from PubChem (CID 71803884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).