[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane

C24H33N3O5S — CID 169192361

IUPAC[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
SMILESCCC.O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)NCc1cccnc1
InChIInChI=1S/C21H25N3O5S.C3H8/c25-20(23-14-18-9-6-11-22-13-18)15-29-21(26)19-10-4-5-12-24(19)30(27,28)16-17-7-2-1-3-8-17;1-3-2/h1-3,6-9,11,13,19H,4-5,10,12,14-16H2,(H,23,25);3H2,1-2H3/t19-;/m0./s1
InChIKeySGZUVJXKOJLTOT-FYZYNONXSA-N
MW475.61 g/mol
LogP3.04
Rot. Bonds8

About [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane

[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane (PubChem CID 169192361) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane.

Molecular Properties

Compound Name[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
PubChem CID169192361
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
SMILESCCC.O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)NCc1cccnc1
InChIInChI=1S/C21H25N3O5S.C3H8/c25-20(23-14-18-9-6-11-22-13-18)15-29-21(26)19-10-4-5-12-24(19)30(27,28)16-17-7-2-1-3-8-17;1-3-2/h1-3,6-9,11,13,19H,4-5,10,12,14-16H2,(H,23,25);3H2,1-2H3/t19-;/m0./s1
InChIKeySGZUVJXKOJLTOT-FYZYNONXSA-N
XLogP3.04
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192420
[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192470
1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192486
3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134138086
1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192375
2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 26562397
3-(1-benzylsulfonylpyrrolidin-2-yl)pyridine
CID 42922078
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
CID 160610027
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane?
The IUPAC name of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane (CID 169192361) is [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane.
What is the SMILES notation for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane?
The canonical SMILES for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane is CCC.O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)NCc1cccnc1.
What is the InChIKey of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane?
The InChIKey is SGZUVJXKOJLTOT-FYZYNONXSA-N. The full InChI is InChI=1S/C21H25N3O5S.C3H8/c25-20(23-14-18-9-6-11-22-13-18)15-29-21(26)19-10-4-5-12-24(19)30(27,28)16-17-7-2-1-3-8-17;1-3-2/h1-3,6-9,11,13,19H,4-5,10,12,14-16H2,(H,23,25);3H2,1-2H3/t19-;/m0./s1.
What are the key properties of [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane?
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane has a molecular weight of 475.61 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane is sourced from PubChem (CID 169192361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).