[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C22H29N3O7S — CID 55463467

IUPAC[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1
InChIInChI=1S/C22H29N3O7S/c1-14-20(15(2)32-24-14)33(28,29)25-11-7-9-18(13-25)22(27)31-16(3)21(26)23-12-17-8-5-6-10-19(17)30-4/h5-6,8,10,16,18H,7,9,11-13H2,1-4H3,(H,23,26)
InChIKeyXDFAHDWAIVPAFK-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.95
Rot. Bonds8

About [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 55463467) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID55463467
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1
InChIInChI=1S/C22H29N3O7S/c1-14-20(15(2)32-24-14)33(28,29)25-11-7-9-18(13-25)22(27)31-16(3)21(26)23-12-17-8-5-6-10-19(17)30-4/h5-6,8,10,16,18H,7,9,11-13H2,1-4H3,(H,23,26)
InChIKeyXDFAHDWAIVPAFK-UHFFFAOYSA-N
XLogP1.95
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55473731
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 98945292
[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
(5-chloro-2-methoxyphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 46685636
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 55747308
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 73259233
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 55588365
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(3-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55586189
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-3-carboxamide
CID 55526450

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 55463467) is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is COc1ccccc1CNC(=O)C(C)OC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1.
What is the InChIKey of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is XDFAHDWAIVPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-14-20(15(2)32-24-14)33(28,29)25-11-7-9-18(13-25)22(27)31-16(3)21(26)23-12-17-8-5-6-10-19(17)30-4/h5-6,8,10,16,18H,7,9,11-13H2,1-4H3,(H,23,26).
What are the key properties of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 55463467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).