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

C26H28N6O2S — CID 648376

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H28N6O2S/c1-19-4-7-21(8-5-19)25(26-27-28-29-32(26)17-22-3-2-14-35-22)31-12-10-30(11-13-31)16-20-6-9-23-24(15-20)34-18-33-23/h2-9,14-15,25H,10-13,16-18H2,1H3
InChIKeyBZFLBBSIFUXTDF-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.73
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 648376) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID648376
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H28N6O2S/c1-19-4-7-21(8-5-19)25(26-27-28-29-32(26)17-22-3-2-14-35-22)31-12-10-30(11-13-31)16-20-6-9-23-24(15-20)34-18-33-23/h2-9,14-15,25H,10-13,16-18H2,1H3
InChIKeyBZFLBBSIFUXTDF-UHFFFAOYSA-N
XLogP3.73
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[(3,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 656108
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 3193631
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 6603028
1-[(3,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 6603165
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192848
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192878
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 645667
1-Benzo[1,3]dioxol-5-ylmethyl-4-{[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazine
CID 646733
1-Benzo[1,3]dioxol-5-ylmethyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazine
CID 650318
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-thiomorpholine
CID 651340
1-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-(2-fluoro-phenyl)-methyl]-4-benzyl-piperazine
CID 653726

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (CID 648376) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is BZFLBBSIFUXTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-19-4-7-21(8-5-19)25(26-27-28-29-32(26)17-22-3-2-14-35-22)31-12-10-30(11-13-31)16-20-6-9-23-24(15-20)34-18-33-23/h2-9,14-15,25H,10-13,16-18H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 488.62 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 648376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).