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

C20H24FN5O3S — CID 2913994

IUPAC[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C20H24FN5O3S/c1-22-4-6-23(7-5-22)16-14-17(18(26(28)29)13-15(16)21)24-8-10-25(11-9-24)20(27)19-3-2-12-30-19/h2-3,12-14H,4-11H2,1H3
InChIKeySFIRVCUJLRSMRY-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.51
Rot. Bonds4

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

[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2913994) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2913994
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C20H24FN5O3S/c1-22-4-6-23(7-5-22)16-14-17(18(26(28)29)13-15(16)21)24-8-10-25(11-9-24)20(27)19-3-2-12-30-19/h2-3,12-14H,4-11H2,1H3
InChIKeySFIRVCUJLRSMRY-UHFFFAOYSA-N
XLogP2.51
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.51
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

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
Cambridge id 6041410
CID 2881769

Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 2913994) is [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is CN1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SFIRVCUJLRSMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-22-4-6-23(7-5-22)16-14-17(18(26(28)29)13-15(16)21)24-8-10-25(11-9-24)20(27)19-3-2-12-30-19/h2-3,12-14H,4-11H2,1H3.
What are the key properties of [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 433.51 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2913994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).