ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate

C23H21ClN4O5S — CID 46093831

IUPACethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)Nc2onc(COC)c2-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C23H21ClN4O5S/c1-4-32-23(30)17-9-15(10-25)22(26-13(17)2)34-12-19(29)27-21-20(18(11-31-3)28-33-21)14-5-7-16(24)8-6-14/h5-9H,4,11-12H2,1-3H3,(H,27,29)
InChIKeyNCMQXCYBZTXKSZ-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.62
Rot. Bonds9

About ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 46093831) has the molecular formula C23H21ClN4O5S and a molecular weight of 500.96 g/mol. Its IUPAC name is ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID46093831
Molecular FormulaC23H21ClN4O5S
Molecular Weight500.96 g/mol
Exact Mass500.09
IUPAC Nameethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)Nc2onc(COC)c2-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C23H21ClN4O5S/c1-4-32-23(30)17-9-15(10-25)22(26-13(17)2)34-12-19(29)27-21-20(18(11-31-3)28-33-21)14-5-7-16(24)8-6-14/h5-9H,4,11-12H2,1-3H3,(H,27,29)
InChIKeyNCMQXCYBZTXKSZ-UHFFFAOYSA-N
XLogP4.62
TPSA127.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
ethyl 5-cyano-2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8935272
ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 24667586
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 18171823
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295683

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate (CID 46093831) is ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2onc(COC)c2-c2ccc(Cl)cc2)nc1C.
What is the InChIKey of ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is NCMQXCYBZTXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S/c1-4-32-23(30)17-9-15(10-25)22(26-13(17)2)34-12-19(29)27-21-20(18(11-31-3)28-33-21)14-5-7-16(24)8-6-14/h5-9H,4,11-12H2,1-3H3,(H,27,29).
What are the key properties of ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 46093831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).