[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone

C21H22N4O3S — CID 3981821

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCn1nc(-c2cccs2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-17(12-16(22-23)20-3-2-10-29-20)21(26)25-8-6-24(7-9-25)13-15-4-5-18-19(11-15)28-14-27-18/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyVWXDCZSOFKOKCI-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.84
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone (PubChem CID 3981821) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
PubChem CID3981821
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCn1nc(-c2cccs2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-17(12-16(22-23)20-3-2-10-29-20)21(26)25-8-6-24(7-9-25)13-15-4-5-18-19(11-15)28-14-27-18/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyVWXDCZSOFKOKCI-UHFFFAOYSA-N
XLogP2.84
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780263
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
(2,5-dimethylpyrazol-3-yl)-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 167967948
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazine
CID 53333704
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
CID 53049671

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone (CID 3981821) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone is Cn1nc(-c2cccs2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The InChIKey is VWXDCZSOFKOKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-23-17(12-16(22-23)20-3-2-10-29-20)21(26)25-8-6-24(7-9-25)13-15-4-5-18-19(11-15)28-14-27-18/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone has a molecular weight of 410.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 3981821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).