N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide

C22H30N2O2S — CID 139995770

IUPACN-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide
SMILESCCCCCCCCSc1ccc(C(=O)NCCc2ccc(O)cc2)cn1
InChIInChI=1S/C22H30N2O2S/c1-2-3-4-5-6-7-16-27-21-13-10-19(17-24-21)22(26)23-15-14-18-8-11-20(25)12-9-18/h8-13,17,25H,2-7,14-16H2,1H3,(H,23,26)
InChIKeyKJVHFJLVJMWAGC-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.21
Rot. Bonds12

About N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide (PubChem CID 139995770) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide
PubChem CID139995770
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide
SMILESCCCCCCCCSc1ccc(C(=O)NCCc2ccc(O)cc2)cn1
InChIInChI=1S/C22H30N2O2S/c1-2-3-4-5-6-7-16-27-21-13-10-19(17-24-21)22(26)23-15-14-18-8-11-20(25)12-9-18/h8-13,17,25H,2-7,14-16H2,1H3,(H,23,26)
InChIKeyKJVHFJLVJMWAGC-UHFFFAOYSA-N
XLogP5.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-octylsulfanylpyridin-3-ol
CID 25140722
1-(6-pentylsulfanyl-3-pyridinyl)ethanone
CID 107750422
N-decyl-4-hydroxybenzamide
CID 15277871
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
N-[2-(4-fluorophenyl)ethyl]-6-(pentylamino)pyridine-3-carboxamide
CID 109158696
6-(pentylamino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158304
4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide
CID 57177455
N-decyl-6-[5-(decylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 102199580
N-hexyl-4-propylbenzamide
CID 70894310
(6-pentylsulfanyl-3-pyridinyl)methanol
CID 107762041
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 94526475

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide (CID 139995770) is N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide is CCCCCCCCSc1ccc(C(=O)NCCc2ccc(O)cc2)cn1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide?
The InChIKey is KJVHFJLVJMWAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-2-3-4-5-6-7-16-27-21-13-10-19(17-24-21)22(26)23-15-14-18-8-11-20(25)12-9-18/h8-13,17,25H,2-7,14-16H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide has a molecular weight of 386.56 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-6-octylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 139995770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).