[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate

C19H22N2O2S — CID 124852475

IUPAC[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate
SMILESCc1nc(-c2cccc(C(=O)O[C@@H]3CCN4CCC[C@H]4C3)c2)cs1
InChIInChI=1S/C19H22N2O2S/c1-13-20-18(12-24-13)14-4-2-5-15(10-14)19(22)23-17-7-9-21-8-3-6-16(21)11-17/h2,4-5,10,12,16-17H,3,6-9,11H2,1H3/t16-,17+/m0/s1
InChIKeyUWDUJTYKGHHOSE-DLBZAZTESA-N
MW342.46 g/mol
LogP3.90
Rot. Bonds3

About [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate

[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate (PubChem CID 124852475) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate.

Molecular Properties

Compound Name[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate
PubChem CID124852475
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate
SMILESCc1nc(-c2cccc(C(=O)O[C@@H]3CCN4CCC[C@H]4C3)c2)cs1
InChIInChI=1S/C19H22N2O2S/c1-13-20-18(12-24-13)14-4-2-5-15(10-14)19(22)23-17-7-9-21-8-3-6-16(21)11-17/h2,4-5,10,12,16-17H,3,6-9,11H2,1H3/t16-,17+/m0/s1
InChIKeyUWDUJTYKGHHOSE-DLBZAZTESA-N
XLogP3.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate with MolForge

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Related Compounds

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47049742
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119633701
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 67168433
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 124690212
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 111427212
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 70899033
ethane;[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-piperazin-1-ylmethanone
CID 143900231
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119486276
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
2-(3-methylpiperidin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 46807539
N-[(2-hydroxycyclopentyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 111471390
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate?
The IUPAC name of [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate (CID 124852475) is [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate.
What is the SMILES notation for [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate?
The canonical SMILES for [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate is Cc1nc(-c2cccc(C(=O)O[C@@H]3CCN4CCC[C@H]4C3)c2)cs1.
What is the InChIKey of [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate?
The InChIKey is UWDUJTYKGHHOSE-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-20-18(12-24-13)14-4-2-5-15(10-14)19(22)23-17-7-9-21-8-3-6-16(21)11-17/h2,4-5,10,12,16-17H,3,6-9,11H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate?
[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate has a molecular weight of 342.46 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 3-(2-methyl-1,3-thiazol-4-yl)benzoate is sourced from PubChem (CID 124852475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).