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

C8H11N3OS — CID 130757974

IUPACN-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine
SMILESc1nsc(N[C@@H]2C[C@H]3CC[C@@H]2O3)n1
InChIInChI=1S/C8H11N3OS/c1-2-7-6(3-5(1)12-7)11-8-9-4-10-13-8/h4-7H,1-3H2,(H,9,10,11)/t5-,6-,7+/m1/s1
InChIKeyLYRVQCDDCKFVBG-QYNIQEEDSA-N
MW197.26 g/mol
LogP1.27
Rot. Bonds2

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

N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 130757974) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine
PubChem CID130757974
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC NameN-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine
SMILESc1nsc(N[C@@H]2C[C@H]3CC[C@@H]2O3)n1
InChIInChI=1S/C8H11N3OS/c1-2-7-6(3-5(1)12-7)11-8-9-4-10-13-8/h4-7H,1-3H2,(H,9,10,11)/t5-,6-,7+/m1/s1
InChIKeyLYRVQCDDCKFVBG-QYNIQEEDSA-N
XLogP1.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine (CID 130757974) is N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine is c1nsc(N[C@@H]2C[C@H]3CC[C@@H]2O3)n1.
What is the InChIKey of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LYRVQCDDCKFVBG-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-2-7-6(3-5(1)12-7)11-8-9-4-10-13-8/h4-7H,1-3H2,(H,9,10,11)/t5-,6-,7+/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine?
N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 197.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 130757974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).