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

C12H18N4OS — CID 43596072

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C12H18N4OS/c1-7-11(18-15-14-7)12(17)16-5-8-2-3-10(13)4-9(8)6-16/h8-10H,2-6,13H2,1H3/t8-,9+,10?/m1/s1
InChIKeyRDBVFSLHZZHOPC-ZDGBYWQASA-N
MW266.37 g/mol
LogP1.05
Rot. Bonds1

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 43596072) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID43596072
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C12H18N4OS/c1-7-11(18-15-14-7)12(17)16-5-8-2-3-10(13)4-9(8)6-16/h8-10H,2-6,13H2,1H3/t8-,9+,10?/m1/s1
InChIKeyRDBVFSLHZZHOPC-ZDGBYWQASA-N
XLogP1.05
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone (CID 43596072) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is RDBVFSLHZZHOPC-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H18N4OS/c1-7-11(18-15-14-7)12(17)16-5-8-2-3-10(13)4-9(8)6-16/h8-10H,2-6,13H2,1H3/t8-,9+,10?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 266.37 g/mol, XLogP of 1.05, 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]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 43596072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).