O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate

C19H24N2O4S — CID 158428043

IUPACO-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate
SMILESCC(C)C(CC(=S)OCc1cccnc1)C(=O)CC1CCNC(=O)C1=O
InChIInChI=1S/C19H24N2O4S/c1-12(2)15(9-17(26)25-11-13-4-3-6-20-10-13)16(22)8-14-5-7-21-19(24)18(14)23/h3-4,6,10,12,14-15H,5,7-9,11H2,1-2H3,(H,21,24)
InChIKeyHBHMCBFUHNRSCP-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.25
Rot. Bonds8

About O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate

O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate (PubChem CID 158428043) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate.

Molecular Properties

Compound NameO-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate
PubChem CID158428043
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC NameO-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate
SMILESCC(C)C(CC(=S)OCc1cccnc1)C(=O)CC1CCNC(=O)C1=O
InChIInChI=1S/C19H24N2O4S/c1-12(2)15(9-17(26)25-11-13-4-3-6-20-10-13)16(22)8-14-5-7-21-19(24)18(14)23/h3-4,6,10,12,14-15H,5,7-9,11H2,1-2H3,(H,21,24)
InChIKeyHBHMCBFUHNRSCP-UHFFFAOYSA-N
XLogP2.25
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxo-3-propan-2-yl-6-pyridin-4-ylhexyl)piperidine-2,3-dione
CID 158614396
(2-amino-2-methylpropyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanoate
CID 149084260
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydropyrido[3,4-e]azecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159033028
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydrothieno[3,4-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 152807149
benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 158069653
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149329394
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
benzyl N-[1-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147729123
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydroimidazo[1,5-a][1,6]diazecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 160647655
benzyl 3-[[1-(7,8-dioxo-5,6,9,10-tetrahydro-4H-oxadiazolo[5,4-d]azonin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate
CID 148828974

Frequently Asked Questions

What is the IUPAC name of O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate?
The IUPAC name of O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate (CID 158428043) is O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate.
What is the SMILES notation for O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate?
The canonical SMILES for O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate is CC(C)C(CC(=S)OCc1cccnc1)C(=O)CC1CCNC(=O)C1=O.
What is the InChIKey of O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate?
The InChIKey is HBHMCBFUHNRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-12(2)15(9-17(26)25-11-13-4-3-6-20-10-13)16(22)8-14-5-7-21-19(24)18(14)23/h3-4,6,10,12,14-15H,5,7-9,11H2,1-2H3,(H,21,24).
What are the key properties of O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate?
O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate has a molecular weight of 376.48 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(pyridin-3-ylmethyl) 5-(2,3-dioxopiperidin-4-yl)-4-oxo-3-propan-2-ylpentanethioate is sourced from PubChem (CID 158428043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).