3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

C23H25FN2O3S — CID 46886862

IUPAC3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESCC1CN(CCC(O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2
InChIInChI=1S/C23H25FN2O3S/c1-15-12-25(9-10-26(15)19-3-2-4-21-23(19)29-14-28-21)8-7-20(27)18-13-30-22-6-5-16(24)11-17(18)22/h2-6,11,13,15,20,27H,7-10,12,14H2,1H3
InChIKeyCUMQLDOZEJSPSW-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.40
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (PubChem CID 46886862) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
PubChem CID46886862
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESCC1CN(CCC(O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2
InChIInChI=1S/C23H25FN2O3S/c1-15-12-25(9-10-26(15)19-3-2-4-21-23(19)29-14-28-21)8-7-20(27)18-13-30-22-6-5-16(24)11-17(18)22/h2-6,11,13,15,20,27H,7-10,12,14H2,1H3
InChIKeyCUMQLDOZEJSPSW-UHFFFAOYSA-N
XLogP4.40
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (CID 46886862) is 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is CC1CN(CCC(O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is CUMQLDOZEJSPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-15-12-25(9-10-26(15)19-3-2-4-21-23(19)29-14-28-21)8-7-20(27)18-13-30-22-6-5-16(24)11-17(18)22/h2-6,11,13,15,20,27H,7-10,12,14H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 428.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 46886862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).