[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C21H27N3O7S — CID 26009404

IUPAC[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H27N3O7S/c1-4-18(20(25)22-19-13-14(2)31-23-19)30-21(26)15-9-11-24(12-10-15)32(27,28)17-7-5-16(29-3)6-8-17/h5-8,13,15,18H,4,9-12H2,1-3H3,(H,22,23,25)/t18-/m0/s1
InChIKeyJGIYDBYCDTUQPK-SFHVURJKSA-N
MW465.53 g/mol
LogP2.35
Rot. Bonds8

About [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 26009404) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID26009404
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H27N3O7S/c1-4-18(20(25)22-19-13-14(2)31-23-19)30-21(26)15-9-11-24(12-10-15)32(27,28)17-7-5-16(29-3)6-8-17/h5-8,13,15,18H,4,9-12H2,1-3H3,(H,22,23,25)/t18-/m0/s1
InChIKeyJGIYDBYCDTUQPK-SFHVURJKSA-N
XLogP2.35
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46697016
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18275620
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)acetate
CID 118265067
1-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 27234775
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxybutanamide
CID 24533977
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
(2R)-2-(4-methoxyphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 26075409
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
(5-methyl-1,2-oxazol-3-yl)methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 27543624
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049422

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 26009404) is [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is CC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JGIYDBYCDTUQPK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-4-18(20(25)22-19-13-14(2)31-23-19)30-21(26)15-9-11-24(12-10-15)32(27,28)17-7-5-16(29-3)6-8-17/h5-8,13,15,18H,4,9-12H2,1-3H3,(H,22,23,25)/t18-/m0/s1.
What are the key properties of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26009404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).