[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone

C22H21N3O5S — CID 55868006

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)on1
InChIInChI=1S/C22H21N3O5S/c1-14-12-18(30-23-14)21(26)24-6-8-25(9-7-24)22(27)20-5-4-19(31-20)15-2-3-16-17(13-15)29-11-10-28-16/h2-5,12-13H,6-11H2,1H3
InChIKeyHFCFKMAUGPQAMV-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.08
Rot. Bonds3

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 55868006) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID55868006
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)on1
InChIInChI=1S/C22H21N3O5S/c1-14-12-18(30-23-14)21(26)24-6-8-25(9-7-24)22(27)20-5-4-19(31-20)15-2-3-16-17(13-15)29-11-10-28-16/h2-5,12-13H,6-11H2,1H3
InChIKeyHFCFKMAUGPQAMV-UHFFFAOYSA-N
XLogP3.08
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33004158
(3-methyl-1,2-oxazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 20868333
(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]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
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-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30177792
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
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18147513

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [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) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)on1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is HFCFKMAUGPQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-12-18(30-23-14)21(26)24-6-8-25(9-7-24)22(27)20-5-4-19(31-20)15-2-3-16-17(13-15)29-11-10-28-16/h2-5,12-13H,6-11H2,1H3.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 439.49 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55868006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).