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

C9H16N4OS — CID 106959977

IUPAC1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(N2CCCSCC2)o1
InChIInChI=1S/C9H16N4OS/c1-7(10)8-11-12-9(14-8)13-3-2-5-15-6-4-13/h7H,2-6,10H2,1H3
InChIKeyQVHMNUXRLTYNNA-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.03
Rot. Bonds2

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

1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 106959977) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID106959977
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(N2CCCSCC2)o1
InChIInChI=1S/C9H16N4OS/c1-7(10)8-11-12-9(14-8)13-3-2-5-15-6-4-13/h7H,2-6,10H2,1H3
InChIKeyQVHMNUXRLTYNNA-UHFFFAOYSA-N
XLogP1.03
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 106959977) is 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine is CC(N)c1nnc(N2CCCSCC2)o1.
What is the InChIKey of 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is QVHMNUXRLTYNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-7(10)8-11-12-9(14-8)13-3-2-5-15-6-4-13/h7H,2-6,10H2,1H3.
What are the key properties of 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine?
1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 228.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 106959977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).