ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate

C25H24N4O4S — CID 59303123

IUPACethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C25H24N4O4S/c1-4-32-24(31)21-22(27-25(34-3)29(21)15-17-11-7-5-8-12-17)26-23(30)19-16(2)33-28-20(19)18-13-9-6-10-14-18/h5-14H,4,15H2,1-3H3,(H,26,30)
InChIKeyJGUDNNRVXUUGOE-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.05
Rot. Bonds8

About ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate

ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 59303123) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate
PubChem CID59303123
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Nameethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)nc(SC)n1Cc1ccccc1
InChIInChI=1S/C25H24N4O4S/c1-4-32-24(31)21-22(27-25(34-3)29(21)15-17-11-7-5-8-12-17)26-23(30)19-16(2)33-28-20(19)18-13-9-6-10-14-18/h5-14H,4,15H2,1-3H3,(H,26,30)
InChIKeyJGUDNNRVXUUGOE-UHFFFAOYSA-N
XLogP5.05
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-benzyl-2-methylsulfanyl-5-(naphthalene-2-carbonylamino)imidazole-4-carboxylate
CID 59303132
ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
CID 59303117
ethyl 3-benzyl-5-[(4-chloro-2-methylbenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 143159300
ethyl 3-benzyl-2-methylsulfanyl-5-(2-phenoxypropanoylamino)imidazole-4-carboxylate
CID 11647854
ethyl 3-benzyl-2-methylsulfanyl-5-[[2-(2-nitrophenoxy)acetyl]amino]imidazole-4-carboxylate
CID 59303158
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 2796720
N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 138046221
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4549452
ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627496
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
benzyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]acetate
CID 26262948

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate (CID 59303123) is ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)nc(SC)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is JGUDNNRVXUUGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-4-32-24(31)21-22(27-25(34-3)29(21)15-17-11-7-5-8-12-17)26-23(30)19-16(2)33-28-20(19)18-13-9-6-10-14-18/h5-14H,4,15H2,1-3H3,(H,26,30).
What are the key properties of ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate?
ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 59303123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).