(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

C19H22N2O4S — CID 24643450

IUPAC(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccsc3)CC2)cc2c1OCCO2
InChIInChI=1S/C19H22N2O4S/c1-23-16-10-15(11-17-18(16)25-8-7-24-17)19(22)21-5-3-20(4-6-21)12-14-2-9-26-13-14/h2,9-11,13H,3-8,12H2,1H3
InChIKeyXRSUEZYXLJONHR-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.49
Rot. Bonds4

About (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 24643450) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID24643450
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccsc3)CC2)cc2c1OCCO2
InChIInChI=1S/C19H22N2O4S/c1-23-16-10-15(11-17-18(16)25-8-7-24-17)19(22)21-5-3-20(4-6-21)12-14-2-9-26-13-14/h2,9-11,13H,3-8,12H2,1H3
InChIKeyXRSUEZYXLJONHR-UHFFFAOYSA-N
XLogP2.49
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 31362141
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866932
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55664628
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
[3-(dimethylamino)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 35438430
5-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17472806
(2-fluoro-4-methoxyphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181646
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
N-[4-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 6733780
1H-pyrazol-4-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 60786486
(5-hydroxy-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63859905

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 24643450) is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(Cc3ccsc3)CC2)cc2c1OCCO2.
What is the InChIKey of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XRSUEZYXLJONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-23-16-10-15(11-17-18(16)25-8-7-24-17)19(22)21-5-3-20(4-6-21)12-14-2-9-26-13-14/h2,9-11,13H,3-8,12H2,1H3.
What are the key properties of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 374.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24643450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).