N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine

C13H24N4OS — CID 91832892

IUPACN,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine
SMILESCSCc1noc(CN2CCCC(N(C)C)CC2)n1
InChIInChI=1S/C13H24N4OS/c1-16(2)11-5-4-7-17(8-6-11)9-13-14-12(10-19-3)15-18-13/h11H,4-10H2,1-3H3
InChIKeyHGQHZABKEVLMCG-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.85
Rot. Bonds5

About N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine

N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine (PubChem CID 91832892) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine
PubChem CID91832892
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC NameN,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine
SMILESCSCc1noc(CN2CCCC(N(C)C)CC2)n1
InChIInChI=1S/C13H24N4OS/c1-16(2)11-5-4-7-17(8-6-11)9-13-14-12(10-19-3)15-18-13/h11H,4-10H2,1-3H3
InChIKeyHGQHZABKEVLMCG-UHFFFAOYSA-N
XLogP1.85
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine?
The IUPAC name of N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine (CID 91832892) is N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine?
The canonical SMILES for N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine is CSCc1noc(CN2CCCC(N(C)C)CC2)n1.
What is the InChIKey of N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine?
The InChIKey is HGQHZABKEVLMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-16(2)11-5-4-7-17(8-6-11)9-13-14-12(10-19-3)15-18-13/h11H,4-10H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine?
N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine has a molecular weight of 284.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-4-amine is sourced from PubChem (CID 91832892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).