[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone

C23H22N2O3S — CID 36676092

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22N2O3S/c26-23(25-12-10-24(11-13-25)18-4-2-1-3-5-18)22-9-8-21(29-22)17-6-7-19-20(16-17)28-15-14-27-19/h1-9,16H,10-15H2
InChIKeyPJOYDDFDXFJAEF-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.15
Rot. Bonds3

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 36676092) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID36676092
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22N2O3S/c26-23(25-12-10-24(11-13-25)18-4-2-1-3-5-18)22-9-8-21(29-22)17-6-7-19-20(16-17)28-15-14-27-19/h1-9,16H,10-15H2
InChIKeyPJOYDDFDXFJAEF-UHFFFAOYSA-N
XLogP4.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715827
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 55868006
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33004158
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810094
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30177792
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 113198662
(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
CID 119381036
[1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55508135
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 36676092) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is PJOYDDFDXFJAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-23(25-12-10-24(11-13-25)18-4-2-1-3-5-18)22-9-8-21(29-22)17-6-7-19-20(16-17)28-15-14-27-19/h1-9,16H,10-15H2.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 406.51 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 36676092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).