2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde

C26H29N3O5S — CID 57499618

IUPAC2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde
SMILESCOc1cc(N2CCOC2=O)cc(C=O)c1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H29N3O5S/c1-32-23-17-20(29-12-14-34-26(29)31)16-19(18-30)25(23)33-13-3-7-27-8-10-28(11-9-27)22-4-2-5-24-21(22)6-15-35-24/h2,4-6,15-18H,3,7-14H2,1H3
InChIKeyXLIONUWZKVNPOB-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.27
Rot. Bonds9

About 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde

2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde (PubChem CID 57499618) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde.

Molecular Properties

Compound Name2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde
PubChem CID57499618
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde
SMILESCOc1cc(N2CCOC2=O)cc(C=O)c1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H29N3O5S/c1-32-23-17-20(29-12-14-34-26(29)31)16-19(18-30)25(23)33-13-3-7-27-8-10-28(11-9-27)22-4-2-5-24-21(22)6-15-35-24/h2,4-6,15-18H,3,7-14H2,1H3
InChIKeyXLIONUWZKVNPOB-UHFFFAOYSA-N
XLogP4.27
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
CID 67504747
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide
CID 141277053
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 86643441
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
CID 143420829
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]-1H-quinolin-2-one
CID 24963398

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde?
The IUPAC name of 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde (CID 57499618) is 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde.
What is the SMILES notation for 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde?
The canonical SMILES for 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde is COc1cc(N2CCOC2=O)cc(C=O)c1OCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde?
The InChIKey is XLIONUWZKVNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-32-23-17-20(29-12-14-34-26(29)31)16-19(18-30)25(23)33-13-3-7-27-8-10-28(11-9-27)22-4-2-5-24-21(22)6-15-35-24/h2,4-6,15-18H,3,7-14H2,1H3.
What are the key properties of 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde?
2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde has a molecular weight of 495.60 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde is sourced from PubChem (CID 57499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).