ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate

C21H21N3O4S — CID 18194394

IUPACethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)cc1
InChIInChI=1S/C21H21N3O4S/c1-4-27-21(26)15-7-9-16(10-8-15)23-19(25)17-6-5-11-22-20(17)29-12-18-13(2)24-28-14(18)3/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyLGEDTQNCAWBRKW-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.41
Rot. Bonds7

About ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate

ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate (PubChem CID 18194394) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
PubChem CID18194394
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)cc1
InChIInChI=1S/C21H21N3O4S/c1-4-27-21(26)15-7-9-16(10-8-15)23-19(25)17-6-5-11-22-20(17)29-12-18-13(2)24-28-14(18)3/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyLGEDTQNCAWBRKW-UHFFFAOYSA-N
XLogP4.41
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 30888639
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyridine-3-carboxamide
CID 24644198
[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-acetamidoanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751139
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 8011618
[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-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
CID 31929046
[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
N-[3-(cyclopropanecarbonylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 46546109
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 38629316
N-(2,3-dichlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55374437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate (CID 18194394) is ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)cc1.
What is the InChIKey of ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is LGEDTQNCAWBRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-27-21(26)15-7-9-16(10-8-15)23-19(25)17-6-5-11-22-20(17)29-12-18-13(2)24-28-14(18)3/h5-11H,4,12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?
ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 411.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 18194394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).