4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one

C12H15BrN4O2S — CID 106382117

IUPAC4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)Cn1ncc(NCc2csc(=O)[nH]2)c(Br)c1=O
InChIInChI=1S/C12H15BrN4O2S/c1-7(2)5-17-11(18)10(13)9(4-15-17)14-3-8-6-20-12(19)16-8/h4,6-7,14H,3,5H2,1-2H3,(H,16,19)
InChIKeyKQKNJMBBKKPJEZ-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.02
Rot. Bonds5

About 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382117) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382117
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)Cn1ncc(NCc2csc(=O)[nH]2)c(Br)c1=O
InChIInChI=1S/C12H15BrN4O2S/c1-7(2)5-17-11(18)10(13)9(4-15-17)14-3-8-6-20-12(19)16-8/h4,6-7,14H,3,5H2,1-2H3,(H,16,19)
InChIKeyKQKNJMBBKKPJEZ-UHFFFAOYSA-N
XLogP2.02
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

4-bromo-5-[(4-hydroxyphenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114443482
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114432502
4-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106402634
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-methylacetamide
CID 114432996
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
4-[[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382216
4-[[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382261
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 114446681

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106382117) is 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)Cn1ncc(NCc2csc(=O)[nH]2)c(Br)c1=O.
What is the InChIKey of 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KQKNJMBBKKPJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-7(2)5-17-11(18)10(13)9(4-15-17)14-3-8-6-20-12(19)16-8/h4,6-7,14H,3,5H2,1-2H3,(H,16,19).
What are the key properties of 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 359.25 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).