3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one

C16H18N4O2S — CID 56823637

IUPAC3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(CN2CCCC2c2ccsc2)c(=O)c2noc(C)c12
InChIInChI=1S/C16H18N4O2S/c1-10-14-11(2)22-18-15(14)16(21)20(17-10)9-19-6-3-4-13(19)12-5-7-23-8-12/h5,7-8,13H,3-4,6,9H2,1-2H3
InChIKeyJECYCOZWXXBQPY-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.86
Rot. Bonds3

About 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one

3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 56823637) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID56823637
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(CN2CCCC2c2ccsc2)c(=O)c2noc(C)c12
InChIInChI=1S/C16H18N4O2S/c1-10-14-11(2)22-18-15(14)16(21)20(17-10)9-19-6-3-4-13(19)12-5-7-23-8-12/h5,7-8,13H,3-4,6,9H2,1-2H3
InChIKeyJECYCOZWXXBQPY-UHFFFAOYSA-N
XLogP2.86
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-6-[[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 95597605
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94638176
3,5-dimethyl-4-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
CID 95124993
3,4-dimethyl-6-(2-oxo-2-piperidin-1-ylethyl)-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 53056290
N-cyclopropyl-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)acetamide
CID 53004694
2-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 94440139
5,5-dicyclopropyl-3-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 95567423
N,N-dimethyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]acetamide
CID 94087259
N,N-dimethyl-2-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]acetamide
CID 94087258
1-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 47053590
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 56823642

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 56823637) is 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1nn(CN2CCCC2c2ccsc2)c(=O)c2noc(C)c12.
What is the InChIKey of 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is JECYCOZWXXBQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-14-11(2)22-18-15(14)16(21)20(17-10)9-19-6-3-4-13(19)12-5-7-23-8-12/h5,7-8,13H,3-4,6,9H2,1-2H3.
What are the key properties of 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 330.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 56823637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).