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

C24H28ClN3O3S — CID 141277053

IUPAC4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide
SMILESCOc1cc(C(=O)NCl)cc(C)c1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H28ClN3O3S/c1-17-15-18(24(29)26-25)16-21(30-2)23(17)31-13-4-8-27-9-11-28(12-10-27)20-5-3-6-22-19(20)7-14-32-22/h3,5-7,14-16H,4,8-13H2,1-2H3,(H,26,29)
InChIKeyGUGAOXZJNIMQST-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.69
Rot. Bonds8

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

4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide (PubChem CID 141277053) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide
PubChem CID141277053
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Name4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide
SMILESCOc1cc(C(=O)NCl)cc(C)c1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H28ClN3O3S/c1-17-15-18(24(29)26-25)16-21(30-2)23(17)31-13-4-8-27-9-11-28(12-10-27)20-5-3-6-22-19(20)7-14-32-22/h3,5-7,14-16H,4,8-13H2,1-2H3,(H,26,29)
InChIKeyGUGAOXZJNIMQST-UHFFFAOYSA-N
XLogP4.69
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
CID 143420829
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
3-acetamido-N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]benzamide
CID 69099474
1-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-N-ethyl-6-oxopyridine-3-carboxamide
CID 90811641
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
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
CID 66646027
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride
CID 66646026

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide?
The IUPAC name of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide (CID 141277053) is 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide.
What is the SMILES notation for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide?
The canonical SMILES for 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide is COc1cc(C(=O)NCl)cc(C)c1OCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide?
The InChIKey is GUGAOXZJNIMQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-17-15-18(24(29)26-25)16-21(30-2)23(17)31-13-4-8-27-9-11-28(12-10-27)20-5-3-6-22-19(20)7-14-32-22/h3,5-7,14-16H,4,8-13H2,1-2H3,(H,26,29).
What are the key properties of 4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide?
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide has a molecular weight of 474.03 g/mol, XLogP of 4.69, 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]-N-chloro-3-methoxy-5-methylbenzamide is sourced from PubChem (CID 141277053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).