[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate

C25H33N3O5S — CID 169192420

IUPAC[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
SMILESCCC(C)C(OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C25H33N3O5S/c1-3-19(2)23(24(29)27-17-21-12-9-14-26-16-21)33-25(30)22-13-7-8-15-28(22)34(31,32)18-20-10-5-4-6-11-20/h4-6,9-12,14,16,19,22-23H,3,7-8,13,15,17-18H2,1-2H3,(H,27,29)
InChIKeyOLKYWKOXBVJBAL-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.04
Rot. Bonds10

About [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate

[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate (PubChem CID 169192420) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
PubChem CID169192420
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
SMILESCCC(C)C(OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C25H33N3O5S/c1-3-19(2)23(24(29)27-17-21-12-9-14-26-16-21)33-25(30)22-13-7-8-15-28(22)34(31,32)18-20-10-5-4-6-11-20/h4-6,9-12,14,16,19,22-23H,3,7-8,13,15,17-18H2,1-2H3,(H,27,29)
InChIKeyOLKYWKOXBVJBAL-UHFFFAOYSA-N
XLogP3.04
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192470
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
CID 169192361
1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192375
N-[4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]-1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxamide
CID 169192491
1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192486
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
CID 160610027
4-methyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]cyclohexane-1-carboxamide
CID 3239858
3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
CID 134138086
3-(1-benzylsulfonylpyrrolidin-2-yl)pyridine
CID 42922078
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
(2R)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-cyclopentyl-N-(pyridin-3-ylmethyl)acetamide
CID 93209658

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
The IUPAC name of [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate (CID 169192420) is [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate is CCC(C)C(OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1.
What is the InChIKey of [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
The InChIKey is OLKYWKOXBVJBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-3-19(2)23(24(29)27-17-21-12-9-14-26-16-21)33-25(30)22-13-7-8-15-28(22)34(31,32)18-20-10-5-4-6-11-20/h4-6,9-12,14,16,19,22-23H,3,7-8,13,15,17-18H2,1-2H3,(H,27,29).
What are the key properties of [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 169192420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).