1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

C22H28N6O2S — CID 3210332

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C22H28N6O2S/c1-4-9-26-10-12-27(13-11-26)21(17-7-8-19(29-2)20(15-17)30-3)22-23-24-25-28(22)16-18-6-5-14-31-18/h4-8,14-15,21H,1,9-13,16H2,2-3H3
InChIKeyWZQFEAXSZAPXGB-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.69
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine

1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (PubChem CID 3210332) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
PubChem CID3210332
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C22H28N6O2S/c1-4-9-26-10-12-27(13-11-26)21(17-7-8-19(29-2)20(15-17)30-3)22-23-24-25-28(22)16-18-6-5-14-31-18/h4-8,14-15,21H,1,9-13,16H2,2-3H3
InChIKeyWZQFEAXSZAPXGB-UHFFFAOYSA-N
XLogP2.69
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine (CID 3210332) is 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is C=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2Cc2cccs2)CC1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
The InChIKey is WZQFEAXSZAPXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-4-9-26-10-12-27(13-11-26)21(17-7-8-19(29-2)20(15-17)30-3)22-23-24-25-28(22)16-18-6-5-14-31-18/h4-8,14-15,21H,1,9-13,16H2,2-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine?
1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine has a molecular weight of 440.57 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 3210332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).