N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine

C9H13N3OS — CID 65268567

IUPACN-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C9H13N3OS/c1-10-9-11-8(12-14-9)6-4-5-2-3-7(6)13-5/h5-7H,2-4H2,1H3,(H,10,11,12)
InChIKeyBAKLXLNOTRYZLK-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.61
Rot. Bonds2

About N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine

N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268567) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID65268567
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC NameN-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C9H13N3OS/c1-10-9-11-8(12-14-9)6-4-5-2-3-7(6)13-5/h5-7H,2-4H2,1H3,(H,10,11,12)
InChIKeyBAKLXLNOTRYZLK-UHFFFAOYSA-N
XLogP1.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine (CID 65268567) is N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine is CNc1nc(C2CC3CCC2O3)ns1.
What is the InChIKey of N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BAKLXLNOTRYZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-10-9-11-8(12-14-9)6-4-5-2-3-7(6)13-5/h5-7H,2-4H2,1H3,(H,10,11,12).
What are the key properties of N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 211.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).