1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C20H20N2O2S — CID 1294110

IUPAC1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C20H20N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)20(23)18-14-25-19-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3
InChIKeyVILXIJPVPYAJIN-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.87
Rot. Bonds3

About 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 1294110) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID1294110
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C20H20N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)20(23)18-14-25-19-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3
InChIKeyVILXIJPVPYAJIN-UHFFFAOYSA-N
XLogP3.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5,5-Dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16193817
N-(2-(4-(7-Methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-2-thiophenecarboxamide
CID 131907
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 10003809
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
1-Phenyl-4-{4H-thieno[3,2-C]chromene-2-carbonyl}piperazine
CID 7411867
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44393372
5-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419053
6-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419056
2-[4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl]-2,3,4,5-tetrahydro-7-(2-thienyl)benzo[c]azepin-1-one
CID 54581964
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 1294110) is 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is VILXIJPVPYAJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-24-16-8-6-15(7-9-16)21-10-12-22(13-11-21)20(23)18-14-25-19-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 352.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1294110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).