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

C21H25FN4O3S — CID 2915557

IUPAC[4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O3S/c22-16-14-19(26(28)29)18(15-17(16)23-7-3-1-2-4-8-23)24-9-11-25(12-10-24)21(27)20-6-5-13-30-20/h5-6,13-15H,1-4,7-12H2
InChIKeyXMQLMUBBBARKAJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.14
Rot. Bonds4

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

[4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2915557) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2915557
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name[4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O3S/c22-16-14-19(26(28)29)18(15-17(16)23-7-3-1-2-4-8-23)24-9-11-25(12-10-24)21(27)20-6-5-13-30-20/h5-6,13-15H,1-4,7-12H2
InChIKeyXMQLMUBBBARKAJ-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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'}

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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
Cambridge id 6041410
CID 2881769
4-(4-Nitrophenyl)piperazinyl 2-thienyl ketone
CID 2838660

Frequently Asked Questions

What is the IUPAC name of [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 2915557) is [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is XMQLMUBBBARKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c22-16-14-19(26(28)29)18(15-17(16)23-7-3-1-2-4-8-23)24-9-11-25(12-10-24)21(27)20-6-5-13-30-20/h5-6,13-15H,1-4,7-12H2.
What are the key properties of [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 432.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(azepan-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2915557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).