[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

C21H22N4O3S — CID 24642065

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21(25-7-5-24(6-8-25)14-16-2-1-11-29-16)17-13-22-23-20(17)15-3-4-18-19(12-15)28-10-9-27-18/h1-4,11-13H,5-10,14H2,(H,22,23)
InChIKeySKBHOAKEZRORJY-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.87
Rot. Bonds4

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 24642065) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID24642065
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21(25-7-5-24(6-8-25)14-16-2-1-11-29-16)17-13-22-23-20(17)15-3-4-18-19(12-15)28-10-9-27-18/h1-4,11-13H,5-10,14H2,(H,22,23)
InChIKeySKBHOAKEZRORJY-UHFFFAOYSA-N
XLogP2.87
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24641860
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
CID 24594848
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
[5-(furan-3-yl)-1H-pyrazol-4-yl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 166230451
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 43020029
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610082
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844
(5-methylthiophen-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 118142582

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 24642065) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cn[nH]c1-c1ccc2c(c1)OCCO2)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is SKBHOAKEZRORJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21(25-7-5-24(6-8-25)14-16-2-1-11-29-16)17-13-22-23-20(17)15-3-4-18-19(12-15)28-10-9-27-18/h1-4,11-13H,5-10,14H2,(H,22,23).
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24642065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).