(3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C10H16N4S — CID 65275926

IUPAC(3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncns3)C[C@@H]2C1
InChIInChI=1S/C10H16N4S/c11-9-2-1-7-4-14(5-8(7)3-9)10-12-6-13-15-10/h6-9H,1-5,11H2/t7-,8+,9?/m1/s1
InChIKeyRPKNICKORXWRFG-WGTSGOJVSA-N
MW224.33 g/mol
LogP1.10
Rot. Bonds1

About (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 65275926) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID65275926
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name(3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncns3)C[C@@H]2C1
InChIInChI=1S/C10H16N4S/c11-9-2-1-7-4-14(5-8(7)3-9)10-12-6-13-15-10/h6-9H,1-5,11H2/t7-,8+,9?/m1/s1
InChIKeyRPKNICKORXWRFG-WGTSGOJVSA-N
XLogP1.10
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 65275926) is (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3ncns3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is RPKNICKORXWRFG-WGTSGOJVSA-N. The full InChI is InChI=1S/C10H16N4S/c11-9-2-1-7-4-14(5-8(7)3-9)10-12-6-13-15-10/h6-9H,1-5,11H2/t7-,8+,9?/m1/s1.
What are the key properties of (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 224.33 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(1,2,4-thiadiazol-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 65275926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).