ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

C21H24N4O4S — CID 31908892

IUPACethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CSCc3c(C)noc3C)cc2)c1C
InChIInChI=1S/C21H24N4O4S/c1-5-28-21(27)18-10-22-25(14(18)3)17-8-6-16(7-9-17)23-20(26)12-30-11-19-13(2)24-29-15(19)4/h6-10H,5,11-12H2,1-4H3,(H,23,26)
InChIKeySAURRPSFAHOIHF-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.83
Rot. Bonds8

About ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 31908892) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID31908892
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CSCc3c(C)noc3C)cc2)c1C
InChIInChI=1S/C21H24N4O4S/c1-5-28-21(27)18-10-22-25(14(18)3)17-8-6-16(7-9-17)23-20(26)12-30-11-19-13(2)24-29-15(19)4/h6-10H,5,11-12H2,1-4H3,(H,23,26)
InChIKeySAURRPSFAHOIHF-UHFFFAOYSA-N
XLogP3.83
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7362556
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
2-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenoxy]-N,N-dimethylacetamide
CID 30860068
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362572
ethyl 5-methyl-1-[4-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
CID 43072027
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 168596552
ethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoate
CID 17488167
ethyl 5-methyl-1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 43072028
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 31908892) is ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)CSCc3c(C)noc3C)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is SAURRPSFAHOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-28-21(27)18-10-22-25(14(18)3)17-8-6-16(7-9-17)23-20(26)12-30-11-19-13(2)24-29-15(19)4/h6-10H,5,11-12H2,1-4H3,(H,23,26).
What are the key properties of ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 31908892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).