[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone

C11H16N4OS — CID 43596092

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cnsn3)C[C@@H]2C1
InChIInChI=1S/C11H16N4OS/c12-9-2-1-7-5-15(6-8(7)3-9)11(16)10-4-13-17-14-10/h4,7-9H,1-3,5-6,12H2/t7-,8+,9?/m1/s1
InChIKeyHMOIBTYPWXEGTA-WGTSGOJVSA-N
MW252.34 g/mol
LogP0.74
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone (PubChem CID 43596092) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
PubChem CID43596092
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cnsn3)C[C@@H]2C1
InChIInChI=1S/C11H16N4OS/c12-9-2-1-7-5-15(6-8(7)3-9)11(16)10-4-13-17-14-10/h4,7-9H,1-3,5-6,12H2/t7-,8+,9?/m1/s1
InChIKeyHMOIBTYPWXEGTA-WGTSGOJVSA-N
XLogP0.74
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone (CID 43596092) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone is NC1CC[C@@H]2CN(C(=O)c3cnsn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is HMOIBTYPWXEGTA-WGTSGOJVSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-9-2-1-7-5-15(6-8(7)3-9)11(16)10-4-13-17-14-10/h4,7-9H,1-3,5-6,12H2/t7-,8+,9?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 252.34 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 43596092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).