[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone

C18H21N3O2S — CID 127021141

IUPAC[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c22-18(16-11-24-12-20-16)21-8-14-4-1-5-17(15(14)9-21)23-10-13-3-2-6-19-7-13/h2-3,6-7,11-12,14-15,17H,1,4-5,8-10H2/t14-,15+,17?/m1/s1
InChIKeyXCZALUZJNABWLC-CKDQBVIESA-N
MW343.45 g/mol
LogP3.00
Rot. Bonds4

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

[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 127021141) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID127021141
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c22-18(16-11-24-12-20-16)21-8-14-4-1-5-17(15(14)9-21)23-10-13-3-2-6-19-7-13/h2-3,6-7,11-12,14-15,17H,1,4-5,8-10H2/t14-,15+,17?/m1/s1
InChIKeyXCZALUZJNABWLC-CKDQBVIESA-N
XLogP3.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone (CID 127021141) is [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1.
What is the InChIKey of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is XCZALUZJNABWLC-CKDQBVIESA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-18(16-11-24-12-20-16)21-8-14-4-1-5-17(15(14)9-21)23-10-13-3-2-6-19-7-13/h2-3,6-7,11-12,14-15,17H,1,4-5,8-10H2/t14-,15+,17?/m1/s1.
What are the key properties of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone?
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 127021141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).