2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide

C23H31N3O3S — CID 12004884

IUPAC2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide
SMILESCCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC
InChIInChI=1S/C23H31N3O3S/c1-3-4-5-6-7-10-15-24-22(28)18-12-11-16-25-23(18)30-17-21(27)26-19-13-8-9-14-20(19)29-2/h8-9,11-14,16H,3-7,10,15,17H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyRXZJVEKFRORZAY-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.91
Rot. Bonds13

About 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide

2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide (PubChem CID 12004884) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide
PubChem CID12004884
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide
SMILESCCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC
InChIInChI=1S/C23H31N3O3S/c1-3-4-5-6-7-10-15-24-22(28)18-12-11-16-25-23(18)30-17-21(27)26-19-13-8-9-14-20(19)29-2/h8-9,11-14,16H,3-7,10,15,17H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyRXZJVEKFRORZAY-UHFFFAOYSA-N
XLogP4.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10524875
N-(2-methoxyphenyl)-4,6-dimethyl-2-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxamide
CID 16014836
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
CID 44586089
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
CID 44586090
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586100
2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586103
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586109
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586110
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586121
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586122
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
CID 44586125
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
CID 44586126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
The IUPAC name of 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide (CID 12004884) is 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide is CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
The InChIKey is RXZJVEKFRORZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-4-5-6-7-10-15-24-22(28)18-12-11-16-25-23(18)30-17-21(27)26-19-13-8-9-14-20(19)29-2/h8-9,11-14,16H,3-7,10,15,17H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide is sourced from PubChem (CID 12004884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).