[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C22H29N3O6S — CID 55473731

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OC(C)C(=O)NC(C)c2ccccc2)C1
InChIInChI=1S/C22H29N3O6S/c1-14(18-9-6-5-7-10-18)23-21(26)17(4)30-22(27)19-11-8-12-25(13-19)32(28,29)20-15(2)24-31-16(20)3/h5-7,9-10,14,17,19H,8,11-13H2,1-4H3,(H,23,26)
InChIKeyMHJUBPIMDZZNPU-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.50
Rot. Bonds7

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 55473731) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID55473731
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OC(C)C(=O)NC(C)c2ccccc2)C1
InChIInChI=1S/C22H29N3O6S/c1-14(18-9-6-5-7-10-18)23-21(26)17(4)30-22(27)19-11-8-12-25(13-19)32(28,29)20-15(2)24-31-16(20)3/h5-7,9-10,14,17,19H,8,11-13H2,1-4H3,(H,23,26)
InChIKeyMHJUBPIMDZZNPU-UHFFFAOYSA-N
XLogP2.50
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463467
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463538
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-hydroxy-2-phenylethyl)piperidine-3-carboxamide
CID 55456972
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55541589
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 98945292
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463089
N-(4-anilinophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 55985081
[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463086
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 55452204
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 7030539
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 55473731) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OC(C)C(=O)NC(C)c2ccccc2)C1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is MHJUBPIMDZZNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-14(18-9-6-5-7-10-18)23-21(26)17(4)30-22(27)19-11-8-12-25(13-19)32(28,29)20-15(2)24-31-16(20)3/h5-7,9-10,14,17,19H,8,11-13H2,1-4H3,(H,23,26).
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 55473731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).