1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride

C23H28ClN3O3S — CID 67083450

IUPAC1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H27N3O3S.ClH/c27-22(21-17-30-23-6-2-1-4-20(21)23)5-3-11-24-12-14-25(15-13-24)16-18-7-9-19(10-8-18)26(28)29;/h1-2,4,6-10,17,22,27H,3,5,11-16H2;1H
InChIKeyCZVDZHSBNBTTHE-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.86
Rot. Bonds8

About 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride

1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride (PubChem CID 67083450) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride
PubChem CID67083450
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H27N3O3S.ClH/c27-22(21-17-30-23-6-2-1-4-20(21)23)5-3-11-24-12-14-25(15-13-24)16-18-7-9-19(10-8-18)26(28)29;/h1-2,4,6-10,17,22,27H,3,5,11-16H2;1H
InChIKeyCZVDZHSBNBTTHE-UHFFFAOYSA-N
XLogP4.86
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(1-Benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 52952420
1-(1-Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
CID 52952421
1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-ol
CID 52952423
1-(Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 71591340
1-(Benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 71591341
[4-[4-[3-(5-Fluoro-1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenyl]methanediol
CID 69834099
1-(1-Benzothiophen-3-yl)-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 141109417
1-(5-Fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 141109432
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 162534603
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 162534604
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(4-nitrophenyl)propan-1-ol
CID 13341644
1-(1-Benzothiophen-3-yl)-3-[4-(1-benzothiophen-5-yl)piperazin-1-yl]propan-1-ol;hydrochloride
CID 17932951

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride (CID 67083450) is 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride?
The InChIKey is CZVDZHSBNBTTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S.ClH/c27-22(21-17-30-23-6-2-1-4-20(21)23)5-3-11-24-12-14-25(15-13-24)16-18-7-9-19(10-8-18)26(28)29;/h1-2,4,6-10,17,22,27H,3,5,11-16H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride?
1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride has a molecular weight of 462.02 g/mol, XLogP of 4.86, 8 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)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol;hydrochloride is sourced from PubChem (CID 67083450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).