1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C27H28N6O2S — CID 51360418

IUPAC1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H28N6O2S/c1-2-6-21(7-3-1)8-4-12-31-13-15-32(16-14-31)26(25-9-5-19-36-25)27-28-29-30-33(27)22-10-11-23-24(20-22)35-18-17-34-23/h1-11,19-20,26H,12-18H2/b8-4+
InChIKeyLRMKKIJSBZZQFU-XBXARRHUSA-N
MW500.63 g/mol
LogP3.92
Rot. Bonds7

About 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360418) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360418
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H28N6O2S/c1-2-6-21(7-3-1)8-4-12-31-13-15-32(16-14-31)26(25-9-5-19-36-25)27-28-29-30-33(27)22-10-11-23-24(20-22)35-18-17-34-23/h1-11,19-20,26H,12-18H2/b8-4+
InChIKeyLRMKKIJSBZZQFU-XBXARRHUSA-N
XLogP3.92
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360418) is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is C(=C/c1ccccc1)\CN1CCN(C(c2cccs2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is LRMKKIJSBZZQFU-XBXARRHUSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-2-6-21(7-3-1)8-4-12-31-13-15-32(16-14-31)26(25-9-5-19-36-25)27-28-29-30-33(27)22-10-11-23-24(20-22)35-18-17-34-23/h1-11,19-20,26H,12-18H2/b8-4+.
What are the key properties of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 500.63 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).