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

C14H22N4O2S — CID 104528021

IUPAC2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCC1CN2CCCCC2CN1c1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C14H22N4O2S/c1-9-6-17-5-3-2-4-10(17)7-18(9)14-16-11(8-21-14)12(15)13(19)20/h8-10,12H,2-7,15H2,1H3,(H,19,20)
InChIKeyMBXFJRJADNEKRJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.29
Rot. Bonds3

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

2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104528021) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID104528021
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCC1CN2CCCCC2CN1c1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C14H22N4O2S/c1-9-6-17-5-3-2-4-10(17)7-18(9)14-16-11(8-21-14)12(15)13(19)20/h8-10,12H,2-7,15H2,1H3,(H,19,20)
InChIKeyMBXFJRJADNEKRJ-UHFFFAOYSA-N
XLogP1.29
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid (CID 104528021) is 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid is CC1CN2CCCCC2CN1c1nc(C(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MBXFJRJADNEKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-9-6-17-5-3-2-4-10(17)7-18(9)14-16-11(8-21-14)12(15)13(19)20/h8-10,12H,2-7,15H2,1H3,(H,19,20).
What are the key properties of 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104528021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).