[2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C22H20ClF2N3OS — CID 25069055

IUPAC[2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3cc(F)cc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-5-7-28(8-6-27)19-10-17(24)9-18(25)11-19/h1-4,9-11,13H,5-8,12,26H2
InChIKeyUFSBQTGZKIHMDQ-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.82
Rot. Bonds5

About [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25069055) has the molecular formula C22H20ClF2N3OS and a molecular weight of 447.94 g/mol. Its IUPAC name is [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25069055
Molecular FormulaC22H20ClF2N3OS
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3cc(F)cc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-5-7-28(8-6-27)19-10-17(24)9-18(25)11-19/h1-4,9-11,13H,5-8,12,26H2
InChIKeyUFSBQTGZKIHMDQ-UHFFFAOYSA-N
XLogP4.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.82
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-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25069055) is [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3cc(F)cc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is UFSBQTGZKIHMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-5-7-28(8-6-27)19-10-17(24)9-18(25)11-19/h1-4,9-11,13H,5-8,12,26H2.
What are the key properties of [2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 447.94 g/mol, XLogP of 4.82, 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-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25069055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).