2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one

C21H23N5O3S — CID 110215136

IUPAC2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCc1cc(-c2cc(=O)n(CC(=O)N3CCN4CCCC4C3)nc2-c2cccs2)on1
InChIInChI=1S/C21H23N5O3S/c1-14-10-17(29-23-14)16-11-19(27)26(22-21(16)18-5-3-9-30-18)13-20(28)25-8-7-24-6-2-4-15(24)12-25/h3,5,9-11,15H,2,4,6-8,12-13H2,1H3
InChIKeyXNWDAPCBPOHOFP-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.24
Rot. Bonds4

About 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one

2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 110215136) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
PubChem CID110215136
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCc1cc(-c2cc(=O)n(CC(=O)N3CCN4CCCC4C3)nc2-c2cccs2)on1
InChIInChI=1S/C21H23N5O3S/c1-14-10-17(29-23-14)16-11-19(27)26(22-21(16)18-5-3-9-30-18)13-20(28)25-8-7-24-6-2-4-15(24)12-25/h3,5,9-11,15H,2,4,6-8,12-13H2,1H3
InChIKeyXNWDAPCBPOHOFP-UHFFFAOYSA-N
XLogP2.24
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one with MolForge

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Related Compounds

2-[2-(3,3-dimethyl-4,7-dihydro-2H-azepin-1-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
CID 95799307
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
CID 95799108
2-[4-(3-methyl-1,2-oxazol-5-yl)-6-oxo-3-thiophen-2-ylpyridazin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 95799317
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
CID 95799109
N-(2-fluorophenyl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-6-oxo-3-thiophen-2-ylpyridazin-1-yl]acetamide
CID 46960501
N-(2-methoxyethyl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-6-oxo-3-thiophen-2-ylpyridazin-1-yl]acetamide
CID 95799106
2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
CID 95799144
N-(6-methoxy-3-pyridinyl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-6-oxo-3-thiophen-2-ylpyridazin-1-yl]acetamide
CID 95799115
[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 167921537
cyclopentyl-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 92554719
2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70705389
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methanone
CID 95589955

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one (CID 110215136) is 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one is Cc1cc(-c2cc(=O)n(CC(=O)N3CCN4CCCC4C3)nc2-c2cccs2)on1.
What is the InChIKey of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is XNWDAPCBPOHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-10-17(29-23-14)16-11-19(27)26(22-21(16)18-5-3-9-30-18)13-20(28)25-8-7-24-6-2-4-15(24)12-25/h3,5,9-11,15H,2,4,6-8,12-13H2,1H3.
What are the key properties of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 425.51 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 110215136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).