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

C16H16FN3O3S — CID 610572

IUPAC[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(N2CCN(C(=O)c3cccs3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3S/c1-11-9-14(12(17)10-13(11)20(22)23)18-4-6-19(7-5-18)16(21)15-3-2-8-24-15/h2-3,8-10H,4-7H2,1H3
InChIKeyGYVMVMXZFZYJNG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.07
Rot. Bonds3

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

[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 610572) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID610572
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(N2CCN(C(=O)c3cccs3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3S/c1-11-9-14(12(17)10-13(11)20(22)23)18-4-6-19(7-5-18)16(21)15-3-2-8-24-15/h2-3,8-10H,4-7H2,1H3
InChIKeyGYVMVMXZFZYJNG-UHFFFAOYSA-N
XLogP3.07
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 610572) is [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cc(N2CCN(C(=O)c3cccs3)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GYVMVMXZFZYJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-11-9-14(12(17)10-13(11)20(22)23)18-4-6-19(7-5-18)16(21)15-3-2-8-24-15/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 349.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 610572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).