[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H20N4O5 — CID 42929963

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c12
InChIInChI=1S/C20H20N4O5/c1-10(2)16(17(25)23-20(21)27)28-19(26)13-9-14(12-7-5-4-6-8-12)22-18-15(13)11(3)24-29-18/h4-10,16H,1-3H3,(H3,21,23,25,27)
InChIKeyYXAKAUXDALEPPY-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.57
Rot. Bonds5

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42929963) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42929963
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c12
InChIInChI=1S/C20H20N4O5/c1-10(2)16(17(25)23-20(21)27)28-19(26)13-9-14(12-7-5-4-6-8-12)22-18-15(13)11(3)24-29-18/h4-10,16H,1-3H3,(H3,21,23,25,27)
InChIKeyYXAKAUXDALEPPY-UHFFFAOYSA-N
XLogP2.57
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509296
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682163
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
3-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 47064573
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18207668
N-cyclopentyl-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 30698272
[2-(diethylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681591
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825285
3-methyl-N-(oxan-4-yl)-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71939341

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 42929963) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3)cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c12.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is YXAKAUXDALEPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-10(2)16(17(25)23-20(21)27)28-19(26)13-9-14(12-7-5-4-6-8-12)22-18-15(13)11(3)24-29-18/h4-10,16H,1-3H3,(H3,21,23,25,27).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42929963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).