[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C22H22N4O5S — CID 31751139

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1
InChIInChI=1S/C22H22N4O5S/c1-13-19(14(2)31-26-13)12-32-21-18(5-4-10-23-21)22(29)30-11-20(28)25-17-8-6-16(7-9-17)24-15(3)27/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyOAXMWCDFMSNVNL-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.73
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 31751139) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID31751139
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1
InChIInChI=1S/C22H22N4O5S/c1-13-19(14(2)31-26-13)12-32-21-18(5-4-10-23-21)22(29)30-11-20(28)25-17-8-6-16(7-9-17)24-15(3)27/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyOAXMWCDFMSNVNL-UHFFFAOYSA-N
XLogP3.73
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751332
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751958
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 38021284
[2-(tert-butylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 18192501
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 43027128
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751722
ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 18194394
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31750999
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46812649
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751013
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751130

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 31751139) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccnc2SCc2c(C)noc2C)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is OAXMWCDFMSNVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-13-19(14(2)31-26-13)12-32-21-18(5-4-10-23-21)22(29)30-11-20(28)25-17-8-6-16(7-9-17)24-15(3)27/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31751139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).