N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide

C17H30N4O4S — CID 91948709

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCCC(=O)NC2CN3CCC2CC3)CC1
InChIInChI=1S/C17H30N4O4S/c1-26(24,25)21-11-9-20(10-12-21)17(23)4-2-3-16(22)18-15-13-19-7-5-14(15)6-8-19/h14-15H,2-13H2,1H3,(H,18,22)
InChIKeyMXOQXGKMKVPSIA-UHFFFAOYSA-N
MW386.52 g/mol
LogP-0.53
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide (PubChem CID 91948709) has the molecular formula C17H30N4O4S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide
PubChem CID91948709
Molecular FormulaC17H30N4O4S
Molecular Weight386.52 g/mol
Exact Mass386.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCCC(=O)NC2CN3CCC2CC3)CC1
InChIInChI=1S/C17H30N4O4S/c1-26(24,25)21-11-9-20(10-12-21)17(23)4-2-3-16(22)18-15-13-19-7-5-14(15)6-8-19/h14-15H,2-13H2,1H3,(H,18,22)
InChIKeyMXOQXGKMKVPSIA-UHFFFAOYSA-N
XLogP-0.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide (CID 91948709) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide is CS(=O)(=O)N1CCN(C(=O)CCCC(=O)NC2CN3CCC2CC3)CC1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide?
The InChIKey is MXOQXGKMKVPSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4S/c1-26(24,25)21-11-9-20(10-12-21)17(23)4-2-3-16(22)18-15-13-19-7-5-14(15)6-8-19/h14-15H,2-13H2,1H3,(H,18,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide has a molecular weight of 386.52 g/mol, XLogP of -0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxopentanamide is sourced from PubChem (CID 91948709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).