methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate

C15H23N3O2S — CID 107040506

IUPACmethyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCN3CCCCC3C2)n1
InChIInChI=1S/C15H23N3O2S/c1-20-14(19)6-5-12-11-21-15(16-12)18-9-8-17-7-3-2-4-13(17)10-18/h11,13H,2-10H2,1H3
InChIKeyOIIOLXVFJSTNPG-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107040506) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID107040506
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Namemethyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCN3CCCCC3C2)n1
InChIInChI=1S/C15H23N3O2S/c1-20-14(19)6-5-12-11-21-15(16-12)18-9-8-17-7-3-2-4-13(17)10-18/h11,13H,2-10H2,1H3
InChIKeyOIIOLXVFJSTNPG-UHFFFAOYSA-N
XLogP1.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
CID 80576981
methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040610
methyl 3-[2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040390
methyl 3-[2-(4-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040083
2-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576869
methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040319
methyl 3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040545
methyl 3-[2-(2-cyclopropyl-6-methylmorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
CID 154759902
methyl 2-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetate
CID 80576582
ethyl 3-[2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487545
ethyl 3-[2-(3-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487203
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate (CID 107040506) is methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N2CCN3CCCCC3C2)n1.
What is the InChIKey of methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is OIIOLXVFJSTNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-20-14(19)6-5-12-11-21-15(16-12)18-9-8-17-7-3-2-4-13(17)10-18/h11,13H,2-10H2,1H3.
What are the key properties of methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 309.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).