[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone

C25H28FN5O3S — CID 5309533

IUPAC[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C25H28FN5O3S/c26-21-4-2-1-3-19(21)17-35-18-20-5-6-22(34-20)25(32)31-11-9-29(10-12-31)23-7-8-24(28-27-23)30-13-15-33-16-14-30/h1-8H,9-18H2
InChIKeyXMUVHLLLTHCLJG-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.44
Rot. Bonds7

About [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone

[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 5309533) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID5309533
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C25H28FN5O3S/c26-21-4-2-1-3-19(21)17-35-18-20-5-6-22(34-20)25(32)31-11-9-29(10-12-31)23-7-8-24(28-27-23)30-13-15-33-16-14-30/h1-8H,9-18H2
InChIKeyXMUVHLLLTHCLJG-UHFFFAOYSA-N
XLogP3.44
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 5309533) is [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1.
What is the InChIKey of [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is XMUVHLLLTHCLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c26-21-4-2-1-3-19(21)17-35-18-20-5-6-22(34-20)25(32)31-11-9-29(10-12-31)23-7-8-24(28-27-23)30-13-15-33-16-14-30/h1-8H,9-18H2.
What are the key properties of [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 497.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 5309533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).