(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone

C21H22N4O3S — CID 18569372

IUPAC(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-27-17-7-5-15(14-18(17)28-2)21(26)25-11-9-24(10-12-25)20-8-6-16(22-23-20)19-4-3-13-29-19/h3-8,13-14H,9-12H2,1-2H3
InChIKeyJUPNUGIGTPPVQY-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.18
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 18569372) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID18569372
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-27-17-7-5-15(14-18(17)28-2)21(26)25-11-9-24(10-12-25)20-8-6-16(22-23-20)19-4-3-13-29-19/h3-8,13-14H,9-12H2,1-2H3
InChIKeyJUPNUGIGTPPVQY-UHFFFAOYSA-N
XLogP3.18
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-dichlorophenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058643
(3,4-dimethoxyphenyl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 56699559
(2-chloro-4-fluorophenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058655
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349417
[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 42110700
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
2-(3-methylphenyl)-1-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 41233272
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
(3,5-dimethoxyphenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 75527381
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
(3,4-dimethylphenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058149

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 18569372) is (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is JUPNUGIGTPPVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-17-7-5-15(14-18(17)28-2)21(26)25-11-9-24(10-12-25)20-8-6-16(22-23-20)19-4-3-13-29-19/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 18569372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).