1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine

C21H23FN2OS — CID 19738073

IUPAC1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine
SMILESFc1ccc2c(N3CCN(CCCOc4ccccc4)CC3)csc2c1
InChIInChI=1S/C21H23FN2OS/c22-17-7-8-19-20(16-26-21(19)15-17)24-12-10-23(11-13-24)9-4-14-25-18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2
InChIKeyPBTOBKBRLWBEIO-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.63
Rot. Bonds6

About 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine

1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine (PubChem CID 19738073) has the molecular formula C21H23FN2OS and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine
PubChem CID19738073
Molecular FormulaC21H23FN2OS
Molecular Weight370.49 g/mol
Exact Mass370.15
IUPAC Name1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine
SMILESFc1ccc2c(N3CCN(CCCOc4ccccc4)CC3)csc2c1
InChIInChI=1S/C21H23FN2OS/c22-17-7-8-19-20(16-26-21(19)15-17)24-12-10-23(11-13-24)9-4-14-25-18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2
InChIKeyPBTOBKBRLWBEIO-UHFFFAOYSA-N
XLogP4.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine (CID 19738073) is 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine is Fc1ccc2c(N3CCN(CCCOc4ccccc4)CC3)csc2c1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine?
The InChIKey is PBTOBKBRLWBEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2OS/c22-17-7-8-19-20(16-26-21(19)15-17)24-12-10-23(11-13-24)9-4-14-25-18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2.
What are the key properties of 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine?
1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine has a molecular weight of 370.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine is sourced from PubChem (CID 19738073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).