3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one

C17H22N4O2S — CID 56823642

IUPAC3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1ccsc1CN(Cn1nc(C)c2c(C)onc2c1=O)C(C)C
InChIInChI=1S/C17H22N4O2S/c1-10(2)20(8-14-11(3)6-7-24-14)9-21-17(22)16-15(12(4)18-21)13(5)23-19-16/h6-7,10H,8-9H2,1-5H3
InChIKeyYBDOINQARLGMRA-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.24
Rot. Bonds5

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

3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 56823642) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID56823642
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1ccsc1CN(Cn1nc(C)c2c(C)onc2c1=O)C(C)C
InChIInChI=1S/C17H22N4O2S/c1-10(2)20(8-14-11(3)6-7-24-14)9-21-17(22)16-15(12(4)18-21)13(5)23-19-16/h6-7,10H,8-9H2,1-5H3
InChIKeyYBDOINQARLGMRA-UHFFFAOYSA-N
XLogP3.24
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 56823642) is 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1ccsc1CN(Cn1nc(C)c2c(C)onc2c1=O)C(C)C.
What is the InChIKey of 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is YBDOINQARLGMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10(2)20(8-14-11(3)6-7-24-14)9-21-17(22)16-15(12(4)18-21)13(5)23-19-16/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one?
3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 346.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 56823642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).