2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

C14H18N4O5S — CID 155089917

IUPAC2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCOC(=O)CCc1csc(N2CC3CN(C(=O)O)CCN3C2=O)n1
InChIInChI=1S/C14H18N4O5S/c1-23-11(19)3-2-9-8-24-12(15-9)18-7-10-6-16(14(21)22)4-5-17(10)13(18)20/h8,10H,2-7H2,1H3,(H,21,22)
InChIKeyDLZRPLPZGBMCPU-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.85
Rot. Bonds4

About 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 155089917) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID155089917
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCOC(=O)CCc1csc(N2CC3CN(C(=O)O)CCN3C2=O)n1
InChIInChI=1S/C14H18N4O5S/c1-23-11(19)3-2-9-8-24-12(15-9)18-7-10-6-16(14(21)22)4-5-17(10)13(18)20/h8,10H,2-7H2,1H3,(H,21,22)
InChIKeyDLZRPLPZGBMCPU-UHFFFAOYSA-N
XLogP0.85
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

2-[4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 146472382
methyl 3-[2-(3-methylthiomorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
CID 107040403
methyl 3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]propanoate
CID 107040545
methyl 3-[2-(3-tert-butylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040610
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
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
tert-butyl 2-[4-(3-methoxy-3-oxoprop-1-enyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089814
methyl 3-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 107040319
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 3-[2-(2-cyclopropyl-6-methylmorpholin-4-yl)-1,3-thiazol-4-yl]propanoate
CID 154759902

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 155089917) is 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is COC(=O)CCc1csc(N2CC3CN(C(=O)O)CCN3C2=O)n1.
What is the InChIKey of 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is DLZRPLPZGBMCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-23-11(19)3-2-9-8-24-12(15-9)18-7-10-6-16(14(21)22)4-5-17(10)13(18)20/h8,10H,2-7H2,1H3,(H,21,22).
What are the key properties of 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 155089917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).