1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride

C26H29ClN6O2S — CID 6603028

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.c1ccc(CCn2nnnc2C(c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H28N6O2S.ClH/c1-2-5-20(6-3-1)10-11-32-26(27-28-29-32)25(24-7-4-16-35-24)31-14-12-30(13-15-31)18-21-8-9-22-23(17-21)34-19-33-22;/h1-9,16-17,25H,10-15,18-19H2;1H
InChIKeyXBPNBVXLSNDYJG-UHFFFAOYSA-N
MW525.08 g/mol
LogP4.03
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride (PubChem CID 6603028) has the molecular formula C26H29ClN6O2S and a molecular weight of 525.08 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride
PubChem CID6603028
Molecular FormulaC26H29ClN6O2S
Molecular Weight525.08 g/mol
Exact Mass524.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCl.c1ccc(CCn2nnnc2C(c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H28N6O2S.ClH/c1-2-5-20(6-3-1)10-11-32-26(27-28-29-32)25(24-7-4-16-35-24)31-14-12-30(13-15-31)18-21-8-9-22-23(17-21)34-19-33-22;/h1-9,16-17,25H,10-15,18-19H2;1H
InChIKeyXBPNBVXLSNDYJG-UHFFFAOYSA-N
XLogP4.03
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 54.03
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-[(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-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazine
CID 648376
1-Benzo[1,3]dioxol-5-ylmethyl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649955
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-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride (CID 6603028) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride is Cl.c1ccc(CCn2nnnc2C(c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The InChIKey is XBPNBVXLSNDYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S.ClH/c1-2-5-20(6-3-1)10-11-32-26(27-28-29-32)25(24-7-4-16-35-24)31-14-12-30(13-15-31)18-21-8-9-22-23(17-21)34-19-33-22;/h1-9,16-17,25H,10-15,18-19H2;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride has a molecular weight of 525.08 g/mol, XLogP of 4.03, 8 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-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 6603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).