4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide

C25H32FN5O2S — CID 139514232

IUPAC4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide
SMILESCCc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3C)c(CN3CCS(=O)CC3)nc12
InChIInChI=1S/C25H32FN5O2S/c1-3-19-16-24(30-7-11-33-12-8-30)28-31-23(15-20-5-4-6-21(26)18(20)2)22(27-25(19)31)17-29-9-13-34(32)14-10-29/h4-6,16H,3,7-15,17H2,1-2H3
InChIKeyLBXDHARPTMXGJS-UHFFFAOYSA-N
MW485.63 g/mol
LogP2.73
Rot. Bonds6

About 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide

4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 139514232) has the molecular formula C25H32FN5O2S and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide
PubChem CID139514232
Molecular FormulaC25H32FN5O2S
Molecular Weight485.63 g/mol
Exact Mass485.23
IUPAC Name4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide
SMILESCCc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3C)c(CN3CCS(=O)CC3)nc12
InChIInChI=1S/C25H32FN5O2S/c1-3-19-16-24(30-7-11-33-12-8-30)28-31-23(15-20-5-4-6-21(26)18(20)2)22(27-25(19)31)17-29-9-13-34(32)14-10-29/h4-6,16H,3,7-15,17H2,1-2H3
InChIKeyLBXDHARPTMXGJS-UHFFFAOYSA-N
XLogP2.73
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide (CID 139514232) is 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide is CCc1cc(N2CCOCC2)nn2c(Cc3cccc(F)c3C)c(CN3CCS(=O)CC3)nc12.
What is the InChIKey of 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is LBXDHARPTMXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2S/c1-3-19-16-24(30-7-11-33-12-8-30)28-31-23(15-20-5-4-6-21(26)18(20)2)22(27-25(19)31)17-29-9-13-34(32)14-10-29/h4-6,16H,3,7-15,17H2,1-2H3.
What are the key properties of 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide?
4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 485.63 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 139514232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).