1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone

C16H23N3O4S — CID 131911352

IUPAC1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
SMILESCS(=O)(=O)N1CCOC2(CCN(C(=O)Cc3cccnc3)CC2)C1
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)19-9-10-23-16(13-19)4-7-18(8-5-16)15(20)11-14-3-2-6-17-12-14/h2-3,6,12H,4-5,7-11,13H2,1H3
InChIKeyBCRILZZAZQWJNM-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.28
Rot. Bonds3

About 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone

1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone (PubChem CID 131911352) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
PubChem CID131911352
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
SMILESCS(=O)(=O)N1CCOC2(CCN(C(=O)Cc3cccnc3)CC2)C1
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)19-9-10-23-16(13-19)4-7-18(8-5-16)15(20)11-14-3-2-6-17-12-14/h2-3,6,12H,4-5,7-11,13H2,1H3
InChIKeyBCRILZZAZQWJNM-UHFFFAOYSA-N
XLogP0.28
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone with MolForge

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Related Compounds

8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
1-[(3R,5R)-3-methyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-pyridin-3-ylethanone
CID 97393983
1-[9-[(3S)-oxolan-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-pyridin-3-ylethanone
CID 97450931
2-methyl-4-methylsulfonyl-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
CID 110094614
1-(4-cyclohexylsulfonyl-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl)-2-pyridin-3-ylethanone
CID 171318562
1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone
CID 110156144
(5R)-9-(2-pyridin-3-ylacetyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95714313
1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-pyridin-3-ylethanone
CID 125462418
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 115276739
1-[4-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 131919477
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
(6-methyl-2-pyridinyl)-[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372223

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone?
The IUPAC name of 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone (CID 131911352) is 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone?
The canonical SMILES for 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone is CS(=O)(=O)N1CCOC2(CCN(C(=O)Cc3cccnc3)CC2)C1.
What is the InChIKey of 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone?
The InChIKey is BCRILZZAZQWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(21,22)19-9-10-23-16(13-19)4-7-18(8-5-16)15(20)11-14-3-2-6-17-12-14/h2-3,6,12H,4-5,7-11,13H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone?
1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone has a molecular weight of 353.44 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone is sourced from PubChem (CID 131911352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).