[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C21H24N4O5 — CID 46697016

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCCC(OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H24N4O5/c1-3-16(19(26)23-18-12-13(2)30-24-18)28-20(27)14-8-10-25(11-9-14)21-22-15-6-4-5-7-17(15)29-21/h4-7,12,14,16H,3,8-11H2,1-2H3,(H,23,24,26)
InChIKeyNNFSCIKCTGUZQM-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.30
Rot. Bonds6

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 46697016) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID46697016
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCCC(OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H24N4O5/c1-3-16(19(26)23-18-12-13(2)30-24-18)28-20(27)14-8-10-25(11-9-14)21-22-15-6-4-5-7-17(15)29-21/h4-7,12,14,16H,3,8-11H2,1-2H3,(H,23,24,26)
InChIKeyNNFSCIKCTGUZQM-UHFFFAOYSA-N
XLogP3.30
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 26037244
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 26009404
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27351832
2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18228530
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 131893638
1-(1,3-benzoxazol-2-yl)-N'-[2-(4-ethoxyphenoxy)propanoyl]piperidine-4-carbohydrazide
CID 46697647
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
1-(1,3-benzoxazol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 46698174
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888312

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 46697016) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is CCC(OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is NNFSCIKCTGUZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-3-16(19(26)23-18-12-13(2)30-24-18)28-20(27)14-8-10-25(11-9-14)21-22-15-6-4-5-7-17(15)29-21/h4-7,12,14,16H,3,8-11H2,1-2H3,(H,23,24,26).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 46697016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).