1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone

C23H25FN4O4S — CID 11213614

IUPAC1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3N3CCSCC3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C23H25FN4O4S/c1-16(29)17-6-7-21(19(24)14-17)25-8-10-26(11-9-25)23(30)18-4-2-3-5-20(18)27-12-13-33-15-22(27)28(31)32/h2-7,14,22H,8-13,15H2,1H3
InChIKeyASOKXHOMEILHBN-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 11213614) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID11213614
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3N3CCSCC3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C23H25FN4O4S/c1-16(29)17-6-7-21(19(24)14-17)25-8-10-26(11-9-25)23(30)18-4-2-3-5-20(18)27-12-13-33-15-22(27)28(31)32/h2-7,14,22H,8-13,15H2,1H3
InChIKeyASOKXHOMEILHBN-UHFFFAOYSA-N
XLogP3.15
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[3-fluoro-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 119837015
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
1-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]propan-1-one
CID 609748
1-[3-fluoro-4-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55649494
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone (CID 11213614) is 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3N3CCSCC3[N+](=O)[O-])CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is ASOKXHOMEILHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-16(29)17-6-7-21(19(24)14-17)25-8-10-26(11-9-25)23(30)18-4-2-3-5-20(18)27-12-13-33-15-22(27)28(31)32/h2-7,14,22H,8-13,15H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 472.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-(3-nitrothiomorpholin-4-yl)benzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11213614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).