3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine

C18H23BrN4OS — CID 167901290

IUPAC3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine
SMILESC[C@@H]1CN(C2CCOCC2)CCN1c1ccc(-c2ccc(Br)s2)nn1
InChIInChI=1S/C18H23BrN4OS/c1-13-12-22(14-6-10-24-11-7-14)8-9-23(13)18-5-2-15(20-21-18)16-3-4-17(19)25-16/h2-5,13-14H,6-12H2,1H3/t13-/m1/s1
InChIKeyIIRITHJOQYPURN-CYBMUJFWSA-N
MW423.38 g/mol
LogP3.66
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine

3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine (PubChem CID 167901290) has the molecular formula C18H23BrN4OS and a molecular weight of 423.38 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine
PubChem CID167901290
Molecular FormulaC18H23BrN4OS
Molecular Weight423.38 g/mol
Exact Mass422.08
IUPAC Name3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine
SMILESC[C@@H]1CN(C2CCOCC2)CCN1c1ccc(-c2ccc(Br)s2)nn1
InChIInChI=1S/C18H23BrN4OS/c1-13-12-22(14-6-10-24-11-7-14)8-9-23(13)18-5-2-15(20-21-18)16-3-4-17(19)25-16/h2-5,13-14H,6-12H2,1H3/t13-/m1/s1
InChIKeyIIRITHJOQYPURN-CYBMUJFWSA-N
XLogP3.66
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine (CID 167901290) is 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine is C[C@@H]1CN(C2CCOCC2)CCN1c1ccc(-c2ccc(Br)s2)nn1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine?
The InChIKey is IIRITHJOQYPURN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23BrN4OS/c1-13-12-22(14-6-10-24-11-7-14)8-9-23(13)18-5-2-15(20-21-18)16-3-4-17(19)25-16/h2-5,13-14H,6-12H2,1H3/t13-/m1/s1.
What are the key properties of 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine?
3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine has a molecular weight of 423.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridazine is sourced from PubChem (CID 167901290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).