3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one

C24H26N2O3S — CID 11452959

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one
SMILESCc1ccc2scc(C(=O)CCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIInChI=1S/C24H26N2O3S/c1-17-5-6-23-18(15-17)19(16-30-23)21(27)7-8-25-9-11-26(12-10-25)20-3-2-4-22-24(20)29-14-13-28-22/h2-6,15-16H,7-14H2,1H3
InChIKeyXOQMFISQMDXVFJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.38
Rot. Bonds5

About 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one

3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one (PubChem CID 11452959) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one
PubChem CID11452959
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one
SMILESCc1ccc2scc(C(=O)CCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIInChI=1S/C24H26N2O3S/c1-17-5-6-23-18(15-17)19(16-30-23)21(27)7-8-25-9-11-26(12-10-25)20-3-2-4-22-24(20)29-14-13-28-22/h2-6,15-16H,7-14H2,1H3
InChIKeyXOQMFISQMDXVFJ-UHFFFAOYSA-N
XLogP4.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one (CID 11452959) is 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one is Cc1ccc2scc(C(=O)CCN3CCN(c4cccc5c4OCCO5)CC3)c2c1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one?
The InChIKey is XOQMFISQMDXVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17-5-6-23-18(15-17)19(16-30-23)21(27)7-8-25-9-11-26(12-10-25)20-3-2-4-22-24(20)29-14-13-28-22/h2-6,15-16H,7-14H2,1H3.
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one?
3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one has a molecular weight of 422.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-methyl-1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 11452959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).