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

C24H31N3O5S — CID 169192470

IUPAC[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
SMILESCCCC(OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C24H31N3O5S/c1-2-9-22(23(28)26-17-20-12-8-14-25-16-20)32-24(29)21-13-6-7-15-27(21)33(30,31)18-19-10-4-3-5-11-19/h3-5,8,10-12,14,16,21-22H,2,6-7,9,13,15,17-18H2,1H3,(H,26,28)
InChIKeyYFLXVKMHKQRJDV-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.79
Rot. Bonds10

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

[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate (PubChem CID 169192470) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
PubChem CID169192470
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
SMILESCCCC(OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C24H31N3O5S/c1-2-9-22(23(28)26-17-20-12-8-14-25-16-20)32-24(29)21-13-6-7-15-27(21)33(30,31)18-19-10-4-3-5-11-19/h3-5,8,10-12,14,16,21-22H,2,6-7,9,13,15,17-18H2,1H3,(H,26,28)
InChIKeyYFLXVKMHKQRJDV-UHFFFAOYSA-N
XLogP2.79
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
The IUPAC name of [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate (CID 169192470) is [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate is CCCC(OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1.
What is the InChIKey of [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
The InChIKey is YFLXVKMHKQRJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-9-22(23(28)26-17-20-12-8-14-25-16-20)32-24(29)21-13-6-7-15-27(21)33(30,31)18-19-10-4-3-5-11-19/h3-5,8,10-12,14,16,21-22H,2,6-7,9,13,15,17-18H2,1H3,(H,26,28).
What are the key properties of [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate?
[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 169192470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).