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

C23H27N3O3S — CID 44602750

IUPAC1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol
SMILESO=[N+]([O-])c1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H27N3O3S/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
InChIKeyGZWRSMSUXFTWAB-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.44
Rot. Bonds8

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

1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol (PubChem CID 44602750) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol
PubChem CID44602750
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol
SMILESO=[N+]([O-])c1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H27N3O3S/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
InChIKeyGZWRSMSUXFTWAB-UHFFFAOYSA-N
XLogP4.44
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.44
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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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?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol (CID 44602750) is 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol is 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?
The InChIKey is GZWRSMSUXFTWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/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.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol?
1-(1-benzothiophen-3-yl)-4-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]butan-1-ol has a molecular weight of 425.55 g/mol, XLogP of 4.44, 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 is sourced from PubChem (CID 44602750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).