[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone

C20H23FN4O3S — CID 2881769

IUPAC[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23FN4O3S/c21-15-13-18(25(27)28)17(14-16(15)22-6-2-1-3-7-22)23-8-10-24(11-9-23)20(26)19-5-4-12-29-19/h4-5,12-14H,1-3,6-11H2
InChIKeyOGPCMCDOICSQBZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.75
Rot. Bonds4

About [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2881769) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2881769
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23FN4O3S/c21-15-13-18(25(27)28)17(14-16(15)22-6-2-1-3-7-22)23-8-10-24(11-9-23)20(26)19-5-4-12-29-19/h4-5,12-14H,1-3,6-11H2
InChIKeyOGPCMCDOICSQBZ-UHFFFAOYSA-N
XLogP3.75
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 610572
4-[4-Fluoro-5-(4-methylpiperidyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2881247
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 2904576
[4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2915839
N-[4-(3-methyl-1-piperidinyl)-3-nitrophenyl]-2-thiophenecarboxamide
CID 2949298
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2960766
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-2-thiophenecarboxamide
CID 2966065
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 44526216
N-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-thiophenecarboxamide
CID 2966315
1-(4-Fluorophenyl)-4-[1-(2-thienylcarbonyl)-3-piperidinyl]piperazine
CID 24819505
{4-[5-(Azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl}(thiophen-2-yl)methanone
CID 2915557

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 2881769) is [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OGPCMCDOICSQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c21-15-13-18(25(27)28)17(14-16(15)22-6-2-1-3-7-22)23-8-10-24(11-9-23)20(26)19-5-4-12-29-19/h4-5,12-14H,1-3,6-11H2.
What are the key properties of [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 418.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2881769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).