2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole

C22H25FN4OS — CID 171156152

IUPAC2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2C[C@@H]1Oc1ccccc1F
InChIInChI=1S/C22H25FN4OS/c1-15-24-6-8-27(15)19-10-16-12-26(14-22-25-7-9-29-22)13-17(16)11-21(19)28-20-5-3-2-4-18(20)23/h2-9,16-17,19,21H,10-14H2,1H3/t16-,17+,19-,21-/m0/s1
InChIKeyQLNNXPKYVWQRHB-NZGUISNBSA-N
MW412.53 g/mol
LogP4.32
Rot. Bonds5

About 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole

2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole (PubChem CID 171156152) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
PubChem CID171156152
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2C[C@@H]1Oc1ccccc1F
InChIInChI=1S/C22H25FN4OS/c1-15-24-6-8-27(15)19-10-16-12-26(14-22-25-7-9-29-22)13-17(16)11-21(19)28-20-5-3-2-4-18(20)23/h2-9,16-17,19,21H,10-14H2,1H3/t16-,17+,19-,21-/m0/s1
InChIKeyQLNNXPKYVWQRHB-NZGUISNBSA-N
XLogP4.32
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole (CID 171156152) is 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole is Cc1nccn1[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2C[C@@H]1Oc1ccccc1F.
What is the InChIKey of 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
The InChIKey is QLNNXPKYVWQRHB-NZGUISNBSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-15-24-6-8-27(15)19-10-16-12-26(14-22-25-7-9-29-22)13-17(16)11-21(19)28-20-5-3-2-4-18(20)23/h2-9,16-17,19,21H,10-14H2,1H3/t16-,17+,19-,21-/m0/s1.
What are the key properties of 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole has a molecular weight of 412.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 171156152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).