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

C18H21N3O2S — CID 136586611

IUPAC[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone
SMILESCc1ccccc1-c1nnsc1C(=O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c1-11-4-2-3-5-15(11)16-17(24-20-19-16)18(23)21-9-12-6-7-14(22)8-13(12)10-21/h2-5,12-14,22H,6-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyJWCFZYDYSRIUDO-MJBXVCDLSA-N
MW343.45 g/mol
LogP2.75
Rot. Bonds2

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

[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone (PubChem CID 136586611) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone
PubChem CID136586611
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone
SMILESCc1ccccc1-c1nnsc1C(=O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c1-11-4-2-3-5-15(11)16-17(24-20-19-16)18(23)21-9-12-6-7-14(22)8-13(12)10-21/h2-5,12-14,22H,6-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyJWCFZYDYSRIUDO-MJBXVCDLSA-N
XLogP2.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(2-methylphenyl)thiadiazole-5-carboxylic acid
CID 65207542
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 138810391
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylthiadiazol-5-yl)methanone
CID 43596072
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90641947
[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methanone
CID 136586610
(4-benzylpiperidin-1-yl)-[4-(4-methylphenyl)thiadiazol-5-yl]methanone
CID 100748960
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
[4-(2-methylphenyl)thiadiazol-5-yl]methanol
CID 165486981
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
CID 128894147
(4-hydroxy-3-methylpiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 114680256
[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 100751410
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone?
The IUPAC name of [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone (CID 136586611) is [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone.
What is the SMILES notation for [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone?
The canonical SMILES for [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone is Cc1ccccc1-c1nnsc1C(=O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1.
What is the InChIKey of [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone?
The InChIKey is JWCFZYDYSRIUDO-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-4-2-3-5-15(11)16-17(24-20-19-16)18(23)21-9-12-6-7-14(22)8-13(12)10-21/h2-5,12-14,22H,6-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone?
[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(2-methylphenyl)thiadiazol-5-yl]methanone is sourced from PubChem (CID 136586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).