1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine

C22H28N6O2S — CID 3193631

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N6O2S/c1-22(2,3)28-21(23-24-25-28)20(19-5-4-12-31-19)27-10-8-26(9-11-27)14-16-6-7-17-18(13-16)30-15-29-17/h4-7,12-13,20H,8-11,14-15H2,1-3H3
InChIKeyNDDKMGWHTKAROP-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.13
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (PubChem CID 3193631) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
PubChem CID3193631
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N6O2S/c1-22(2,3)28-21(23-24-25-28)20(19-5-4-12-31-19)27-10-8-26(9-11-27)14-16-6-7-17-18(13-16)30-15-29-17/h4-7,12-13,20H,8-11,14-15H2,1-3H3
InChIKeyNDDKMGWHTKAROP-UHFFFAOYSA-N
XLogP3.13
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.13
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
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-morpholine
CID 651994
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 6603028
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192848
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
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-thiomorpholine
CID 651340
1-[(3,4-Dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine
CID 655875
1-Benzo[1,3]dioxol-5-ylmethyl-4-{[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazine
CID 3209101
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-ethyl-piperazine
CID 9549397
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-methyl-piperazine
CID 9549398
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine;hydrochloride
CID 16192850

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (CID 3193631) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is NDDKMGWHTKAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-22(2,3)28-21(23-24-25-28)20(19-5-4-12-31-19)27-10-8-26(9-11-27)14-16-6-7-17-18(13-16)30-15-29-17/h4-7,12-13,20H,8-11,14-15H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 440.57 g/mol, XLogP of 3.13, 5 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-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 3193631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).