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

C25H28N6O2S — CID 655875

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
SMILESCOc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H28N6O2S/c1-32-22-11-10-19(17-23(22)33-2)24(25-26-27-28-31(25)18-21-9-6-16-34-21)30-14-12-29(13-15-30)20-7-4-3-5-8-20/h3-11,16-17,24H,12-15,18H2,1-2H3
InChIKeyXKYQUQDMGJYQSS-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.71
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine (PubChem CID 655875) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
PubChem CID655875
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
SMILESCOc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H28N6O2S/c1-32-22-11-10-19(17-23(22)33-2)24(25-26-27-28-31(25)18-21-9-6-16-34-21)30-14-12-29(13-15-30)20-7-4-3-5-8-20/h3-11,16-17,24H,12-15,18H2,1-2H3
InChIKeyXKYQUQDMGJYQSS-UHFFFAOYSA-N
XLogP3.71
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-(4-Methoxy-phenyl)-4-[1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 647108
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 649016
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
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-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 6603115
1-[(3,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 6603165
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazine
CID 648376
1-(2-Fluoro-phenyl)-4-[(4-methoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 649190

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine (CID 655875) is 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine is COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
The InChIKey is XKYQUQDMGJYQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-32-22-11-10-19(17-23(22)33-2)24(25-26-27-28-31(25)18-21-9-6-16-34-21)30-14-12-29(13-15-30)20-7-4-3-5-8-20/h3-11,16-17,24H,12-15,18H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine has a molecular weight of 476.61 g/mol, XLogP of 3.71, 8 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-phenylpiperazine is sourced from PubChem (CID 655875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).