[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C21H25FN4O3S — CID 2881247

IUPAC[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H25FN4O3S/c1-15-4-6-23(7-5-15)17-14-18(19(26(28)29)13-16(17)22)24-8-10-25(11-9-24)21(27)20-3-2-12-30-20/h2-3,12-15H,4-11H2,1H3
InChIKeyNEJHKDNYFOCALT-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.99
Rot. Bonds4

About [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2881247) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2881247
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H25FN4O3S/c1-15-4-6-23(7-5-15)17-14-18(19(26(28)29)13-16(17)22)24-8-10-25(11-9-24)21(27)20-3-2-12-30-20/h2-3,12-15H,4-11H2,1H3
InChIKeyNEJHKDNYFOCALT-UHFFFAOYSA-N
XLogP3.99
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.99
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-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]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-[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
Cambridge id 6041410
CID 2881769
{4-[5-(Azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl}(thiophen-2-yl)methanone
CID 2915557
4-(4-Nitrophenyl)piperazinyl 2-thienyl ketone
CID 2838660
Cambridge id 6039937
CID 2881644
4-[4-Fluoro-5-(4-methylpiperazinyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2913994

Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 2881247) is [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is CC1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NEJHKDNYFOCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-15-4-6-23(7-5-15)17-14-18(19(26(28)29)13-16(17)22)24-8-10-25(11-9-24)21(27)20-3-2-12-30-20/h2-3,12-15H,4-11H2,1H3.
What are the key properties of [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 432.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2881247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).