1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C21H22N2OS — CID 995502

IUPAC1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1
InChIInChI=1S/C21H22N2OS/c1-15-7-8-16(2)19(13-15)22-9-11-23(12-10-22)21(24)18-14-25-20-6-4-3-5-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQMSDIUZGMAXDBK-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.48
Rot. Bonds2

About 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 995502) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID995502
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1
InChIInChI=1S/C21H22N2OS/c1-15-7-8-16(2)19(13-15)22-9-11-23(12-10-22)21(24)18-14-25-20-6-4-3-5-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQMSDIUZGMAXDBK-UHFFFAOYSA-N
XLogP4.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 995502) is 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1.
What is the InChIKey of 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is QMSDIUZGMAXDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-15-7-8-16(2)19(13-15)22-9-11-23(12-10-22)21(24)18-14-25-20-6-4-3-5-17(18)20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 350.49 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 995502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).