6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C13H22N2O3S — CID 103872611

IUPAC6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC12CCNCC2)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H22N2O3S/c16-12(11-10-13(11)2-4-14-5-3-13)15-6-1-8-19(17,18)9-7-15/h11,14H,1-10H2
InChIKeyHVZPNBBFRNZGFK-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.02
Rot. Bonds1

About 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 103872611) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID103872611
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC12CCNCC2)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H22N2O3S/c16-12(11-10-13(11)2-4-14-5-3-13)15-6-1-8-19(17,18)9-7-15/h11,14H,1-10H2
InChIKeyHVZPNBBFRNZGFK-UHFFFAOYSA-N
XLogP0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 103872611) is 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is O=C(C1CC12CCNCC2)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is HVZPNBBFRNZGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-12(11-10-13(11)2-4-14-5-3-13)15-6-1-8-19(17,18)9-7-15/h11,14H,1-10H2.
What are the key properties of 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[2.5]octan-2-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103872611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).