4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide

C24H29N3O3S — CID 67504747

IUPAC4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
SMILESCOc1cc(C(N)=O)cc(C)c1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H29N3O3S/c1-17-15-18(24(25)28)16-21(29-2)23(17)30-13-4-8-26-9-11-27(12-10-26)20-5-3-6-22-19(20)7-14-31-22/h3,5-7,14-16H,4,8-13H2,1-2H3,(H2,25,28)
InChIKeyXKMMSGHEBSEYSI-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.91
Rot. Bonds8

About 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide

4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide (PubChem CID 67504747) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
PubChem CID67504747
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
SMILESCOc1cc(C(N)=O)cc(C)c1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H29N3O3S/c1-17-15-18(24(25)28)16-21(29-2)23(17)30-13-4-8-26-9-11-27(12-10-26)20-5-3-6-22-19(20)7-14-31-22/h3,5-7,14-16H,4,8-13H2,1-2H3,(H2,25,28)
InChIKeyXKMMSGHEBSEYSI-UHFFFAOYSA-N
XLogP3.91
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-N-chloro-3-methoxy-5-methylbenzamide
CID 141277053
2-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)benzaldehyde
CID 57499618
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
CID 143420829
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
3-acetamido-N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]benzamide
CID 69099474
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
CID 121275605
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide?
The IUPAC name of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide (CID 67504747) is 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide.
What is the SMILES notation for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide?
The canonical SMILES for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide is COc1cc(C(N)=O)cc(C)c1OCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide?
The InChIKey is XKMMSGHEBSEYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17-15-18(24(25)28)16-21(29-2)23(17)30-13-4-8-26-9-11-27(12-10-26)20-5-3-6-22-19(20)7-14-31-22/h3,5-7,14-16H,4,8-13H2,1-2H3,(H2,25,28).
What are the key properties of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide?
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide has a molecular weight of 439.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide is sourced from PubChem (CID 67504747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).