1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol

C22H29N3O2S — CID 12919207

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol
SMILESOC(CO/N=C1\CCCc2sccc21)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2S/c26-19(17-27-23-21-7-4-8-22-20(21)9-14-28-22)16-25-12-10-24(11-13-25)15-18-5-2-1-3-6-18/h1-3,5-6,9,14,19,26H,4,7-8,10-13,15-17H2/b23-21+
InChIKeyYOAKZDSODKGZEQ-XTQSDGFTSA-N
MW399.56 g/mol
LogP2.98
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol

1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol (PubChem CID 12919207) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol
PubChem CID12919207
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol
SMILESOC(CO/N=C1\CCCc2sccc21)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2S/c26-19(17-27-23-21-7-4-8-22-20(21)9-14-28-22)16-25-12-10-24(11-13-25)15-18-5-2-1-3-6-18/h1-3,5-6,9,14,19,26H,4,7-8,10-13,15-17H2/b23-21+
InChIKeyYOAKZDSODKGZEQ-XTQSDGFTSA-N
XLogP2.98
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;dihydrochloride
CID 2919190
1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol
CID 12919183
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol (CID 12919207) is 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol is OC(CO/N=C1\CCCc2sccc21)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol?
The InChIKey is YOAKZDSODKGZEQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H29N3O2S/c26-19(17-27-23-21-7-4-8-22-20(21)9-14-28-22)16-25-12-10-24(11-13-25)15-18-5-2-1-3-6-18/h1-3,5-6,9,14,19,26H,4,7-8,10-13,15-17H2/b23-21+.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol has a molecular weight of 399.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxypropan-2-ol is sourced from PubChem (CID 12919207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).