2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid

C14H21N3O3S — CID 66443532

IUPAC2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)Cn1ccnc(N2CCSCC2CC(=O)O)c1=O
InChIInChI=1S/C14H21N3O3S/c1-10(2)8-16-4-3-15-13(14(16)20)17-5-6-21-9-11(17)7-12(18)19/h3-4,10-11H,5-9H2,1-2H3,(H,18,19)
InChIKeyGFSQTBGANIAGGV-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.30
Rot. Bonds5

About 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443532) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid
PubChem CID66443532
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)Cn1ccnc(N2CCSCC2CC(=O)O)c1=O
InChIInChI=1S/C14H21N3O3S/c1-10(2)8-16-4-3-15-13(14(16)20)17-5-6-21-9-11(17)7-12(18)19/h3-4,10-11H,5-9H2,1-2H3,(H,18,19)
InChIKeyGFSQTBGANIAGGV-UHFFFAOYSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-methylpyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 83063382
4-methyl-1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 63721569
2-[4-(1-methylimidazo[4,5-c]pyridin-4-yl)thiomorpholin-3-yl]acetic acid
CID 103385120
2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
CID 66445871
methyl 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylate
CID 115538473
1-(2-methylpropyl)-3-pyrazol-1-ylpyrazin-2-one
CID 63810541
2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
3-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methylpropyl)pyrazin-2-one
CID 107407490
3-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 82685587
2-[4-(4-methoxypyrimidin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66442944
N'-hydroxy-4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]morpholine-2-carboximidamide
CID 79670685
3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63392127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid (CID 66443532) is 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid is CC(C)Cn1ccnc(N2CCSCC2CC(=O)O)c1=O.
What is the InChIKey of 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid?
The InChIKey is GFSQTBGANIAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(2)8-16-4-3-15-13(14(16)20)17-5-6-21-9-11(17)7-12(18)19/h3-4,10-11H,5-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).