1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol

C24H28N2O3S — CID 11091176

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccccc12
InChIInChI=1S/C24H28N2O3S/c27-21(19-17-30-23-8-2-1-5-18(19)23)9-10-25-11-13-26(14-12-25)20-6-3-7-22-24(20)29-16-4-15-28-22/h1-3,5-8,17,21,27H,4,9-16H2
InChIKeyGSUYNCSYMOXEEO-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.31
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol

1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol (PubChem CID 11091176) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol
PubChem CID11091176
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccccc12
InChIInChI=1S/C24H28N2O3S/c27-21(19-17-30-23-8-2-1-5-18(19)23)9-10-25-11-13-26(14-12-25)20-6-3-7-22-24(20)29-16-4-15-28-22/h1-3,5-8,17,21,27H,4,9-16H2
InChIKeyGSUYNCSYMOXEEO-UHFFFAOYSA-N
XLogP4.31
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Benzo[b]thiophene-3-yl)-3-[4-(2-methoxyphenyl)piperazino]-1-propanol
CID 9886269
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10069586
3-(4-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazin-1-yl)-1-(5-fluorobenzo[b]thiophen-3-yl)propan-1-ol
CID 10180988
1-(1-Benzothiophen-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-ol
CID 10319395
1-Benzo[b]thiophen-3-yl-3-[4-(4-fluoro-2-methoxy-phenyl)-piperazin-1-yl]-propan-1-ol
CID 10621014
3-(4-Benzo[1,3]dioxol-4-yl-piperazin-1-yl)-1-(5-fluoro-benzo[b]thiophen-3-yl)-propan-1-ol
CID 11090981
3-(4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-6-yl)piperazin-1-yl)-1-(5-fluorobenzo[b]thiophen-3-yl)propan-1-ol
CID 11123104
1-(1-Benzothiophen-3-ylmethyl)-4-(2-ethoxyphenyl)piperazine
CID 11451022
3-[4-(1,3-Benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
CID 46886862
1-(3,5-Dimethyl-1-benzothiophen-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10001622
1-(5-Fluoro-1-benzothiophen-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 44215302
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(3-thiophen-3-ylpropyl)piperazine
CID 9862970

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol (CID 11091176) is 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol is OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is GSUYNCSYMOXEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-21(19-17-30-23-8-2-1-5-18(19)23)9-10-25-11-13-26(14-12-25)20-6-3-7-22-24(20)29-16-4-15-28-22/h1-3,5-8,17,21,27H,4,9-16H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol?
1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 424.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 11091176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).