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

C22H24N4O3S — CID 95799307

IUPAC2-[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
SMILESCc1cc(-c2cc(=O)n(CC(=O)N3CC=CCC(C)(C)C3)nc2-c2cccs2)on1
InChIInChI=1S/C22H24N4O3S/c1-15-11-17(29-24-15)16-12-19(27)26(23-21(16)18-7-6-10-30-18)13-20(28)25-9-5-4-8-22(2,3)14-25/h4-7,10-12H,8-9,13-14H2,1-3H3
InChIKeyZTDYUYRSKGMBJM-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.75
Rot. Bonds4

About 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

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 (PubChem CID 95799307) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID95799307
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[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
SMILESCc1cc(-c2cc(=O)n(CC(=O)N3CC=CCC(C)(C)C3)nc2-c2cccs2)on1
InChIInChI=1S/C22H24N4O3S/c1-15-11-17(29-24-15)16-12-19(27)26(23-21(16)18-7-6-10-30-18)13-20(28)25-9-5-4-8-22(2,3)14-25/h4-7,10-12H,8-9,13-14H2,1-3H3
InChIKeyZTDYUYRSKGMBJM-UHFFFAOYSA-N
XLogP3.75
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
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
2-[4-(3-methyl-1,2-oxazol-5-yl)-3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]-N-propylacetamide
CID 95799655
cyclopentyl-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 92554719
1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone
CID 46950745
N-(3-ethoxypropyl)-2-[3-(furan-2-yl)-4-(3-methyl-1,2-oxazol-5-yl)-6-oxopyridazin-1-yl]acetamide
CID 46950718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc(=O)n(CC(=O)N3CC=CCC(C)(C)C3)nc2-c2cccs2)on1.
What is the InChIKey of 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?
The InChIKey is ZTDYUYRSKGMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-11-17(29-24-15)16-12-19(27)26(23-21(16)18-7-6-10-30-18)13-20(28)25-9-5-4-8-22(2,3)14-25/h4-7,10-12H,8-9,13-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 424.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95799307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).