[2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

C25H27FN4O2S — CID 146589002

IUPAC[2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1F)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C25H27FN4O2S/c26-22-16-19(28-33-23-7-1-4-18-5-2-10-27-24(18)23)8-9-21(22)25(31)30-13-11-29(12-14-30)17-20-6-3-15-32-20/h1-2,4-5,7-10,16,20,28H,3,6,11-15,17H2
InChIKeyNNCSJBQSAVLWSH-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.43
Rot. Bonds6

About [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

[2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 146589002) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID146589002
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name[2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1F)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C25H27FN4O2S/c26-22-16-19(28-33-23-7-1-4-18-5-2-10-27-24(18)23)8-9-21(22)25(31)30-13-11-29(12-14-30)17-20-6-3-15-32-20/h1-2,4-5,7-10,16,20,28H,3,6,11-15,17H2
InChIKeyNNCSJBQSAVLWSH-UHFFFAOYSA-N
XLogP4.43
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 146589002) is [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)cc1F)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is NNCSJBQSAVLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c26-22-16-19(28-33-23-7-1-4-18-5-2-10-27-24(18)23)8-9-21(22)25(31)30-13-11-29(12-14-30)17-20-6-3-15-32-20/h1-2,4-5,7-10,16,20,28H,3,6,11-15,17H2.
What are the key properties of [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
[2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 466.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146589002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).