[2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C22H21ClFN3OS — CID 25068825

IUPAC[2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3cccc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFN3OS/c23-17-6-4-15(5-7-17)21(28)20-16(14-29-22(20)25)13-26-8-10-27(11-9-26)19-3-1-2-18(24)12-19/h1-7,12,14H,8-11,13,25H2
InChIKeyALBMIWSWBYYXEY-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.68
Rot. Bonds5

About [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068825) has the molecular formula C22H21ClFN3OS and a molecular weight of 429.95 g/mol. Its IUPAC name is [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068825
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC Name[2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3cccc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFN3OS/c23-17-6-4-15(5-7-17)21(28)20-16(14-29-22(20)25)13-26-8-10-27(11-9-26)19-3-1-2-18(24)12-19/h1-7,12,14H,8-11,13,25H2
InChIKeyALBMIWSWBYYXEY-UHFFFAOYSA-N
XLogP4.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068825) is [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3cccc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is ALBMIWSWBYYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c23-17-6-4-15(5-7-17)21(28)20-16(14-29-22(20)25)13-26-8-10-27(11-9-26)19-3-1-2-18(24)12-19/h1-7,12,14H,8-11,13,25H2.
What are the key properties of [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 429.95 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).