2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide

C24H33N3O4S — CID 12004903

IUPAC2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide
SMILESCCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C24H33N3O4S/c1-4-5-6-7-8-9-14-25-23(29)19-11-10-15-26-24(19)32-17-22(28)27-20-13-12-18(30-2)16-21(20)31-3/h10-13,15-16H,4-9,14,17H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyTVRLVDPMJNNZAQ-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.92
Rot. Bonds14

About 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide

2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide (PubChem CID 12004903) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide
PubChem CID12004903
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide
SMILESCCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C24H33N3O4S/c1-4-5-6-7-8-9-14-25-23(29)19-11-10-15-26-24(19)32-17-22(28)27-20-13-12-18(30-2)16-21(20)31-3/h10-13,15-16H,4-9,14,17H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyTVRLVDPMJNNZAQ-UHFFFAOYSA-N
XLogP4.92
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
CID 44586184
2-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 2083057
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2093193
N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 668899
2-(2,4-Dimethoxy-phenylmethanesulfinyl)-N-pyridin-4-yl-nicotinamide
CID 10386097
N-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093961
Ethyl 2-({5-[(4-methoxyanilino)carbonyl]-2-pyridinyl}sulfanyl)acetate
CID 1486211
2-(Methylthio)-N-(3,4,5-trimethoxyphenyl)nicotinamide
CID 2437809
Propan-2-YL 2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylate
CID 4296367
N-(2,4-dimethoxyphenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 4436865
N-(3,5-Dimethoxyphenyl)-2-(methylthio)nicotinamide
CID 2128437
N-Pyridin-4-yl-2-(2,4,6-trimethoxy-phenylmethanesulfinyl)-nicotinamide
CID 15247231

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
The IUPAC name of 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide (CID 12004903) is 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide is CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
The InChIKey is TVRLVDPMJNNZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-5-6-7-8-9-14-25-23(29)19-11-10-15-26-24(19)32-17-22(28)27-20-13-12-18(30-2)16-21(20)31-3/h10-13,15-16H,4-9,14,17H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide?
2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide has a molecular weight of 459.61 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-octylpyridine-3-carboxamide is sourced from PubChem (CID 12004903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).