2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole

C20H22FN3OS — CID 97240829

IUPAC2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole
SMILESC[C@@H](c1cccc(F)c1)N1CCN(Cc2ncc(-c3cccs3)o2)CC1
InChIInChI=1S/C20H22FN3OS/c1-15(16-4-2-5-17(21)12-16)24-9-7-23(8-10-24)14-20-22-13-18(25-20)19-6-3-11-26-19/h2-6,11-13,15H,7-10,14H2,1H3/t15-/m0/s1
InChIKeyPDUPVMPOYISKSM-HNNXBMFYSA-N
MW371.48 g/mol
LogP4.42
Rot. Bonds5

About 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole

2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole (PubChem CID 97240829) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole
PubChem CID97240829
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole
SMILESC[C@@H](c1cccc(F)c1)N1CCN(Cc2ncc(-c3cccs3)o2)CC1
InChIInChI=1S/C20H22FN3OS/c1-15(16-4-2-5-17(21)12-16)24-9-7-23(8-10-24)14-20-22-13-18(25-20)19-6-3-11-26-19/h2-6,11-13,15H,7-10,14H2,1H3/t15-/m0/s1
InChIKeyPDUPVMPOYISKSM-HNNXBMFYSA-N
XLogP4.42
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole (CID 97240829) is 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole is C[C@@H](c1cccc(F)c1)N1CCN(Cc2ncc(-c3cccs3)o2)CC1.
What is the InChIKey of 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole?
The InChIKey is PDUPVMPOYISKSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-15(16-4-2-5-17(21)12-16)24-9-7-23(8-10-24)14-20-22-13-18(25-20)19-6-3-11-26-19/h2-6,11-13,15H,7-10,14H2,1H3/t15-/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole?
2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole has a molecular weight of 371.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 97240829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).