5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine

C8H14N4OS — CID 130979599

IUPAC5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC1CCN(c2nnc(N)o2)CCS1
InChIInChI=1S/C8H14N4OS/c1-6-2-3-12(4-5-14-6)8-11-10-7(9)13-8/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyDVNPBIIMTKCPBR-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.98
Rot. Bonds1

About 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine

5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 130979599) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID130979599
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC1CCN(c2nnc(N)o2)CCS1
InChIInChI=1S/C8H14N4OS/c1-6-2-3-12(4-5-14-6)8-11-10-7(9)13-8/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyDVNPBIIMTKCPBR-UHFFFAOYSA-N
XLogP0.98
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine (CID 130979599) is 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine is CC1CCN(c2nnc(N)o2)CCS1.
What is the InChIKey of 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is DVNPBIIMTKCPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-6-2-3-12(4-5-14-6)8-11-10-7(9)13-8/h6H,2-5H2,1H3,(H2,9,10).
What are the key properties of 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 214.29 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 130979599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).