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

C22H24N4O7S — CID 16501777

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N4O7S/c1-13(2)9-24-22(30)26-18(27)10-31-21(29)15-4-3-7-23-20(15)34-11-19(28)25-14-5-6-16-17(8-14)33-12-32-16/h3-8,13H,9-12H2,1-2H3,(H,25,28)(H2,24,26,27,30)
InChIKeyBUMIOEMNRLWMOP-UHFFFAOYSA-N
MW488.52 g/mol
LogP2.18
Rot. Bonds9

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

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 16501777) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID16501777
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N4O7S/c1-13(2)9-24-22(30)26-18(27)10-31-21(29)15-4-3-7-23-20(15)34-11-19(28)25-14-5-6-16-17(8-14)33-12-32-16/h3-8,13H,9-12H2,1-2H3,(H,25,28)(H2,24,26,27,30)
InChIKeyBUMIOEMNRLWMOP-UHFFFAOYSA-N
XLogP2.18
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 3654559
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-(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
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2083844
(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 24621778
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
CID 41131010
(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55340588
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 16501777) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CC(C)CNC(=O)NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is BUMIOEMNRLWMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-13(2)9-24-22(30)26-18(27)10-31-21(29)15-4-3-7-23-20(15)34-11-19(28)25-14-5-6-16-17(8-14)33-12-32-16/h3-8,13H,9-12H2,1-2H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).