2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine

C9H16N4OS — CID 106959975

IUPAC2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(N2CCCSCC2)o1
InChIInChI=1S/C9H16N4OS/c10-3-2-8-11-12-9(14-8)13-4-1-6-15-7-5-13/h1-7,10H2
InChIKeyVJBUBXZJKVRUTO-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.51
Rot. Bonds3

About 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine

2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 106959975) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID106959975
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESNCCc1nnc(N2CCCSCC2)o1
InChIInChI=1S/C9H16N4OS/c10-3-2-8-11-12-9(14-8)13-4-1-6-15-7-5-13/h1-7,10H2
InChIKeyVJBUBXZJKVRUTO-UHFFFAOYSA-N
XLogP0.51
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 106959981
2-[5-(4-ethylazepan-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106962400
[1-[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106968372
2-[5-(4-tert-butylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106960391
2-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106968263
2-[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 106969607
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 106966850
2-(5-piperidin-1-yl-1,3,4-oxadiazol-2-yl)acetic acid
CID 82470813
2-(2-piperazin-1-ylethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole
CID 82481291
(4S)-N,N-dimethyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-amine
CID 97205446
[5-(1,4-thiazepan-4-yl)furan-2-yl]methanamine
CID 82508530
4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine
CID 80795140

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 106959975) is 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine is NCCc1nnc(N2CCCSCC2)o1.
What is the InChIKey of 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is VJBUBXZJKVRUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c10-3-2-8-11-12-9(14-8)13-4-1-6-15-7-5-13/h1-7,10H2.
What are the key properties of 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 228.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 106959975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).