1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

C22H25FN2O2S — CID 42893975

IUPAC1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccccc1F)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C22H25FN2O2S/c23-20-6-2-3-7-21(20)27-15-18(26)14-25-11-9-24(10-12-25)13-17-16-28-22-8-4-1-5-19(17)22/h1-8,16,18,26H,9-15H2
InChIKeyPKEMZCLTVPLYPO-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.60
Rot. Bonds7

About 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (PubChem CID 42893975) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
PubChem CID42893975
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccccc1F)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C22H25FN2O2S/c23-20-6-2-3-7-21(20)27-15-18(26)14-25-11-9-24(10-12-25)13-17-16-28-22-8-4-1-5-19(17)22/h1-8,16,18,26H,9-15H2
InChIKeyPKEMZCLTVPLYPO-UHFFFAOYSA-N
XLogP3.60
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (CID 42893975) is 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is OC(COc1ccccc1F)CN1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The InChIKey is PKEMZCLTVPLYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c23-20-6-2-3-7-21(20)27-15-18(26)14-25-11-9-24(10-12-25)13-17-16-28-22-8-4-1-5-19(17)22/h1-8,16,18,26H,9-15H2.
What are the key properties of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol has a molecular weight of 400.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 42893975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).