(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C21H19N3O6S — CID 2126078

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O6S/c1-12-16(13(2)30-24-12)9-27-21(26)15-4-3-7-22-20(15)31-10-19(25)23-14-5-6-17-18(8-14)29-11-28-17/h3-8H,9-11H2,1-2H3,(H,23,25)
InChIKeyGHKCHBARNZWDNZ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.50
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 2126078) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID2126078
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O6S/c1-12-16(13(2)30-24-12)9-27-21(26)15-4-3-7-22-20(15)31-10-19(25)23-14-5-6-17-18(8-14)29-11-28-17/h3-8H,9-11H2,1-2H3,(H,23,25)
InChIKeyGHKCHBARNZWDNZ-UHFFFAOYSA-N
XLogP3.50
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 2126078) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is GHKCHBARNZWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-12-16(13(2)30-24-12)9-27-21(26)15-4-3-7-22-20(15)31-10-19(25)23-14-5-6-17-18(8-14)29-11-28-17/h3-8H,9-11H2,1-2H3,(H,23,25).
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2126078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).