[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

C21H21N3O4S — CID 8741122

IUPAC[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1cc(NC(=O)[C@@H](C)OC(=O)c2cccnc2Sc2ccc(C)c(C)c2)no1
InChIInChI=1S/C21H21N3O4S/c1-12-7-8-16(10-13(12)2)29-20-17(6-5-9-22-20)21(26)27-15(4)19(25)23-18-11-14(3)28-24-18/h5-11,15H,1-4H3,(H,23,24,25)/t15-/m1/s1
InChIKeyMWEDQVMYXDUSNU-OAHLLOKOSA-N
MW411.48 g/mol
LogP4.33
Rot. Bonds6

About [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate (PubChem CID 8741122) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
PubChem CID8741122
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1cc(NC(=O)[C@@H](C)OC(=O)c2cccnc2Sc2ccc(C)c(C)c2)no1
InChIInChI=1S/C21H21N3O4S/c1-12-7-8-16(10-13(12)2)29-20-17(6-5-9-22-20)21(26)27-15(4)19(25)23-18-11-14(3)28-24-18/h5-11,15H,1-4H3,(H,23,24,25)/t15-/m1/s1
InChIKeyMWEDQVMYXDUSNU-OAHLLOKOSA-N
XLogP4.33
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55487884
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306877
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 41013621
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 41323395
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-phenoxypyridine-3-carboxylate
CID 9451869
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 40674484
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42981725
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773911
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741098
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836516
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55422318

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate (CID 8741122) is [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate is Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccnc2Sc2ccc(C)c(C)c2)no1.
What is the InChIKey of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is MWEDQVMYXDUSNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-7-8-16(10-13(12)2)29-20-17(6-5-9-22-20)21(26)27-15(4)19(25)23-18-11-14(3)28-24-18/h5-11,15H,1-4H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8741122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).