(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C23H17N3O6S2 — CID 55405219

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESO=C(CSc1ncccc1C(=O)OCc1cc(-c2cccs2)on1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O6S2/c27-21(25-14-5-6-17-18(9-14)31-13-30-17)12-34-22-16(3-1-7-24-22)23(28)29-11-15-10-19(32-26-15)20-4-2-8-33-20/h1-10H,11-13H2,(H,25,27)
InChIKeyLVFVPEDBKQWMLP-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.61
Rot. Bonds8

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 55405219) has the molecular formula C23H17N3O6S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID55405219
Molecular FormulaC23H17N3O6S2
Molecular Weight495.54 g/mol
Exact Mass495.06
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESO=C(CSc1ncccc1C(=O)OCc1cc(-c2cccs2)on1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O6S2/c27-21(25-14-5-6-17-18(9-14)31-13-30-17)12-34-22-16(3-1-7-24-22)23(28)29-11-15-10-19(32-26-15)20-4-2-8-33-20/h1-10H,11-13H2,(H,25,27)
InChIKeyLVFVPEDBKQWMLP-UHFFFAOYSA-N
XLogP4.61
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 24621778
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501758
[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 3654559
N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
CID 17397772
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-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
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2457826
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55340588

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 55405219) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is O=C(CSc1ncccc1C(=O)OCc1cc(-c2cccs2)on1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is LVFVPEDBKQWMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S2/c27-21(25-14-5-6-17-18(9-14)31-13-30-17)12-34-22-16(3-1-7-24-22)23(28)29-11-15-10-19(32-26-15)20-4-2-8-33-20/h1-10H,11-13H2,(H,25,27).
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 55405219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).