1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol

C9H16N4OS — CID 107408949

IUPAC1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2nc(N)ns2)CC1
InChIInChI=1S/C9H16N4OS/c1-9(14)3-2-5-13(6-4-9)8-11-7(10)12-15-8/h14H,2-6H2,1H3,(H2,10,12)
InChIKeyHKXUXSLWEIERKC-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.86
Rot. Bonds1

About 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol

1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol (PubChem CID 107408949) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol
PubChem CID107408949
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2nc(N)ns2)CC1
InChIInChI=1S/C9H16N4OS/c1-9(14)3-2-5-13(6-4-9)8-11-7(10)12-15-8/h14H,2-6H2,1H3,(H2,10,12)
InChIKeyHKXUXSLWEIERKC-UHFFFAOYSA-N
XLogP0.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4,4-dimethylpiperidin-1-yl)-1,2,4-thiadiazol-3-amine
CID 66280995
5-(azocan-1-yl)-1,2,4-thiadiazol-3-amine
CID 66280784
1-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpiperidin-4-ol
CID 80702083
4-methyl-1-(3-propyl-1,2,4-thiadiazol-5-yl)piperidin-4-ol
CID 81114967
1-(2,6-diaminopyrimidin-4-yl)-4-methylazepan-4-ol
CID 107409100
1-(2-amino-5-ethylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 72838612
5-(4,4-dimethylazepan-1-yl)-3-methyl-1,2,4-thiadiazole
CID 133323324
1-(6-amino-2,5-dimethylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107409067
1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol
CID 107405803
1-(6-amino-2-pyridinyl)-4-methylazepan-4-ol
CID 107408996
1-(4-aminopyrimidin-2-yl)-4-methylazepan-4-ol
CID 107409005
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylazepan-4-ol
CID 107405815

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol (CID 107408949) is 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol is CC1(O)CCCN(c2nc(N)ns2)CC1.
What is the InChIKey of 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol?
The InChIKey is HKXUXSLWEIERKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-9(14)3-2-5-13(6-4-9)8-11-7(10)12-15-8/h14H,2-6H2,1H3,(H2,10,12).
What are the key properties of 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol?
1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol has a molecular weight of 228.32 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107408949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).