2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine

C15H29N3O2S — CID 123333590

IUPAC2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine
SMILESNC1CCCCC1CCC1CNC2CCCS(=O)(=O)N1C2
InChIInChI=1S/C15H29N3O2S/c16-15-6-2-1-4-12(15)7-8-14-10-17-13-5-3-9-21(19,20)18(14)11-13/h12-15,17H,1-11,16H2
InChIKeyJQKCFGCECVTUCK-UHFFFAOYSA-N
MW315.48 g/mol
LogP1.05
Rot. Bonds3

About 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine

2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine (PubChem CID 123333590) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine
PubChem CID123333590
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine
SMILESNC1CCCCC1CCC1CNC2CCCS(=O)(=O)N1C2
InChIInChI=1S/C15H29N3O2S/c16-15-6-2-1-4-12(15)7-8-14-10-17-13-5-3-9-21(19,20)18(14)11-13/h12-15,17H,1-11,16H2
InChIKeyJQKCFGCECVTUCK-UHFFFAOYSA-N
XLogP1.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine (CID 123333590) is 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine is NC1CCCCC1CCC1CNC2CCCS(=O)(=O)N1C2.
What is the InChIKey of 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine?
The InChIKey is JQKCFGCECVTUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c16-15-6-2-1-4-12(15)7-8-14-10-17-13-5-3-9-21(19,20)18(14)11-13/h12-15,17H,1-11,16H2.
What are the key properties of 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine?
2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine has a molecular weight of 315.48 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 123333590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).