[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C21H23N3O6S — CID 3654559

IUPAC[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6S/c1-2-3-8-22-18(25)11-28-21(27)15-5-4-9-23-20(15)31-12-19(26)24-14-6-7-16-17(10-14)30-13-29-16/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,22,25)(H,24,26)
InChIKeyHNTQMHVEJPZJMR-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.61
Rot. Bonds10

About [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3654559) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID3654559
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6S/c1-2-3-8-22-18(25)11-28-21(27)15-5-4-9-23-20(15)31-12-19(26)24-14-6-7-16-17(10-14)30-13-29-16/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,22,25)(H,24,26)
InChIKeyHNTQMHVEJPZJMR-UHFFFAOYSA-N
XLogP2.61
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 27953399
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501777
(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 24621778
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2457826
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501758
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55334512
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2083844
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55405219
N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 55336592

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3654559) is [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCCCNC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is HNTQMHVEJPZJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-2-3-8-22-18(25)11-28-21(27)15-5-4-9-23-20(15)31-12-19(26)24-14-6-7-16-17(10-14)30-13-29-16/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,22,25)(H,24,26).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3654559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).