1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone

C15H26N2O3S — CID 104520740

IUPAC1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCNCC12CCCCC2
InChIInChI=1S/C15H26N2O3S/c18-14(13-6-2-5-11-21(13,19)20)17-10-9-16-12-15(17)7-3-1-4-8-15/h13,16H,1-12H2
InChIKeyPKBVCBKFMSXLMR-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.09
Rot. Bonds1

About 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone

1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone (PubChem CID 104520740) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone
PubChem CID104520740
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCNCC12CCCCC2
InChIInChI=1S/C15H26N2O3S/c18-14(13-6-2-5-11-21(13,19)20)17-10-9-16-12-15(17)7-3-1-4-8-15/h13,16H,1-12H2
InChIKeyPKBVCBKFMSXLMR-UHFFFAOYSA-N
XLogP1.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
(1,1-dioxothian-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 104520828
1,4-diazaspiro[5.5]undecan-1-yl(morpholin-4-yl)methanone
CID 79152774
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971
(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 104517586
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900
1,4-diazaspiro[5.5]undecan-1-yl-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671543

Frequently Asked Questions

What is the IUPAC name of 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone (CID 104520740) is 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone is O=C(C1CCCCS1(=O)=O)N1CCNCC12CCCCC2.
What is the InChIKey of 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone?
The InChIKey is PKBVCBKFMSXLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c18-14(13-6-2-5-11-21(13,19)20)17-10-9-16-12-15(17)7-3-1-4-8-15/h13,16H,1-12H2.
What are the key properties of 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone?
1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone has a molecular weight of 314.45 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 104520740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).