1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine

C18H22N2O2S — CID 791335

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine
SMILESCc1ccsc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H22N2O2S/c1-14-4-9-23-18(14)12-20-7-5-19(6-8-20)11-15-2-3-16-17(10-15)22-13-21-16/h2-4,9-10H,5-8,11-13H2,1H3
InChIKeyIIARDYHDQPZXHT-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.10
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine (PubChem CID 791335) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine
PubChem CID791335
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine
SMILESCc1ccsc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H22N2O2S/c1-14-4-9-23-18(14)12-20-7-5-19(6-8-20)11-15-2-3-16-17(10-15)22-13-21-16/h2-4,9-10H,5-8,11-13H2,1H3
InChIKeyIIARDYHDQPZXHT-UHFFFAOYSA-N
XLogP3.10
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pifarnine
CID 6436032
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
CID 763198
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-bromothiophen-2-yl)sulfonyl]piperazine
CID 4991000
1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazine
CID 96702
Piperazine, 1-isobutyl-4-(3,4-methylenedioxybenzyl)-
CID 3043407
1-(1,3-Benzodioxol-5-ylmethyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 1347485
1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 1534649
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z)-3-thien-2-ylprop-2-enoyl]piperazine
CID 1954901

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine (CID 791335) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine is Cc1ccsc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
The InChIKey is IIARDYHDQPZXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-4-9-23-18(14)12-20-7-5-19(6-8-20)11-15-2-3-16-17(10-15)22-13-21-16/h2-4,9-10H,5-8,11-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine has a molecular weight of 330.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylthiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 791335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).