1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one

C15H27N3O4S — CID 134706707

IUPAC1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one
SMILESCS(=O)(=O)CCN1CCCN(C(=O)CN2CCCCC2=O)CC1
InChIInChI=1S/C15H27N3O4S/c1-23(21,22)12-11-16-6-4-8-17(10-9-16)15(20)13-18-7-3-2-5-14(18)19/h2-13H2,1H3
InChIKeyNZFVBECLACIFPZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP-0.42
Rot. Bonds5

About 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one

1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one (PubChem CID 134706707) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one
PubChem CID134706707
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one
SMILESCS(=O)(=O)CCN1CCCN(C(=O)CN2CCCCC2=O)CC1
InChIInChI=1S/C15H27N3O4S/c1-23(21,22)12-11-16-6-4-8-17(10-9-16)15(20)13-18-7-3-2-5-14(18)19/h2-13H2,1H3
InChIKeyNZFVBECLACIFPZ-UHFFFAOYSA-N
XLogP-0.42
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-2-one
CID 110689775
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
1-(2-oxo-2-piperazin-1-ylethyl)piperidin-2-one
CID 28824712
1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-2-one;hydrochloride
CID 119417380
1-[3-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3-oxopropyl]piperidin-2-one
CID 131906919
1-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one
CID 74239747
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
1-[2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72869531
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]azepan-2-one
CID 115874722
1-methyl-4-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-2-one
CID 127979460
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134713853
4-hydroxy-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251297

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one?
The IUPAC name of 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one (CID 134706707) is 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one is CS(=O)(=O)CCN1CCCN(C(=O)CN2CCCCC2=O)CC1.
What is the InChIKey of 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one?
The InChIKey is NZFVBECLACIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-23(21,22)12-11-16-6-4-8-17(10-9-16)15(20)13-18-7-3-2-5-14(18)19/h2-13H2,1H3.
What are the key properties of 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one?
1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one has a molecular weight of 345.47 g/mol, XLogP of -0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one is sourced from PubChem (CID 134706707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).